WebMO Job Summary
1719: JWN C8H11ON TSO #8 VF, Vibrational Frequencies - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N HF/6-31G(d) FREQ Geom=Connectivity
Stoichiometry
C
8
H
11
NO
Symmetry
C1
Basis
6-31G(d)
RHF Energy
-438.506528176 Hartree
ZPE
0.185529 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-438.310783 Hartree
Enthalpy
-438.309839 Hartree
Free Energy
-438.357336 Hartree
C
v
36.249 cal/mol-K
Entropy
99.967 cal/mol-K
Dipole Moment
4.0135 Debye
Server
pauling.cs.moravian.edu (30336)
CPU time
642.8 sec
Geometry Sequence Energies
Step
Energy
0
-438.506528176
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.46380
0.04882711226
b
1.22563
0.04088261620
c
0.74409
0.02482017076
Partial Charges
Atom
Symbol
Charge
1
C
-0.212470
2
O
-0.583112
3
C
0.242306
4
C
-0.281941
5
C
-0.085726
6
C
-0.463368
7
H
0.190902
8
H
0.205983
9
H
0.200672
10
H
0.211347
11
H
0.232433
12
H
0.169512
13
H
0.213146
14
H
0.195936
15
C
-0.338648
16
C
-0.331783
17
H
0.203539
18
H
0.222591
19
H
0.229885
20
C
0.296994
21
N
-0.518198
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-776.1813
246.5592(263.6554)
2
A
47.4638
4.3283(0.3179)
3
A
76.7695
3.8285(1.1982)
4
A
111.7961
11.1986(11.5015)
5
A
135.4975
6.0082(10.8015)
6
A
157.3357
1.1101(12.4103)
7
A
191.7275
1.1293(2.7445)
8
A
265.0423
9.0005(29.9961)
9
A
293.3887
1.8550(5.3824)
10
A
365.7518
4.9817(5.4224)
11
A
397.7389
23.2903(12.3040)
12
A
467.4925
11.9605(3.8966)
13
A
496.2191
32.1749(32.2488)
14
A
538.4058
7.6541(5.2553)
15
A
617.9350
10.7406(12.8382)
16
A
644.7952
6.5115(9.2021)
17
A
657.8553
10.2761(8.0861)
18
A
765.0303
9.8112(53.1186)
19
A
868.2481
114.0798(5.3689)
20
A
917.3324
113.1374(81.1186)
21
A
920.8322
52.5443(67.4473)
22
A
993.3558
3.9092(10.5811)
23
A
1063.0848
54.2087(46.3568)
24
A
1092.6346
57.6435(30.6499)
25
A
1105.1127
12.5823(5.8368)
26
A
1134.5104
43.7203(6.7941)
27
A
1138.8245
16.2625(32.6991)
28
A
1197.0614
39.9836(3.0821)
29
A
1249.1928
3.3736(15.4420)
30
A
1255.1643
12.6450(20.5769)
31
A
1293.2825
39.4846(4.2049)
32
A
1294.7914
38.7175(3.0154)
33
A
1321.5718
41.6757(21.8752)
34
A
1380.3188
21.0886(15.5795)
35
A
1396.2224
265.1691(34.6944)
36
A
1411.1046
174.7119(7.2039)
37
A
1509.5411
12.4537(14.4696)
38
A
1525.6962
29.1958(14.7791)
39
A
1628.7273
5.0156(3.4415)
40
A
1631.0922
22.0670(46.4243)
41
A
1647.9238
11.1104(21.3521)
42
A
1653.4906
22.4865(10.2598)
43
A
1657.2897
5.9267(34.8538)
44
A
1729.4098
19.3073(37.9124)
45
A
1751.6378
311.1823(104.7306)
46
A
2529.0377
252.1972(275.1047)
47
A
3232.0829
59.3281(113.0865)
48
A
3312.2377
9.2094(54.7895)
49
A
3320.5070
25.7558(61.7174)
50
A
3325.4582
14.1624(172.2496)
51
A
3348.3803
10.9602(90.1736)
52
A
3356.1339
18.6143(76.8812)
53
A
3377.9942
14.3592(138.3764)
54
A
3387.1244
16.5165(87.6781)
55
A
3403.9053
6.4359(62.0582)
56
A
3419.2831
4.0192(69.3294)
57
A
3427.9520
6.2229(14.2668)
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Raman Spectrum
Peak Width (cm
-1
)
Quote
TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT