WebMO Job Summary
2074: C6H10_TransitionState_JM, 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
6
H
10
Symmetry
C1
Basis
6-31G(d)
RHF Energy
-232.879605562 Hartree
ZPE
0.150666 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-232.723105 Hartree
Enthalpy
-232.722161 Hartree
Free Energy
-232.757991 Hartree
C
v
22.353 cal/mol-K
Entropy
75.411 cal/mol-K
Dipole Moment
0.5064 Debye
Server
pauling.cs.moravian.edu (22871)
CPU time
57.5 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.44103
0.14813681537
b
3.59709
0.11998600712
c
2.33574
0.07791189997
Partial Charges
Atom
Symbol
Charge
1
C
-0.398117
2
C
-0.152439
3
C
-0.152459
4
C
-0.398084
5
H
0.180315
6
H
0.195106
7
H
0.177531
8
H
0.177544
9
H
0.195094
10
H
0.180303
11
C
-0.372803
12
C
-0.372736
13
H
0.189076
14
H
0.181294
15
H
0.189084
16
H
0.181291
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-902.7363
7.0122(172.9562)
2
A
161.5835
0.6979(0.1054)
3
A
262.4764
0.8585(5.4538)
4
A
319.4776
0.4490(9.2437)
5
A
415.4274
0.2508(8.5320)
6
A
464.6549
2.8284(8.5787)
7
A
549.0478
1.6375(5.6034)
8
A
639.8262
0.0755(1.3803)
9
A
715.7257
3.4151(13.9514)
10
A
779.2960
34.0845(8.1737)
11
A
828.4906
0.1532(94.0944)
12
A
866.2518
1.1981(3.0540)
13
A
929.7653
0.1628(6.2935)
14
A
1033.6734
15.2008(7.4921)
15
A
1048.8812
29.4884(2.0110)
16
A
1070.8606
7.3484(8.3272)
17
A
1088.4272
0.2843(0.1516)
18
A
1117.3671
11.3478(0.6269)
19
A
1135.2088
0.2673(1.4054)
20
A
1144.0760
27.8590(1.5035)
21
A
1195.9777
0.7090(17.7339)
22
A
1198.9353
0.0440(4.6071)
23
A
1323.8172
0.4609(41.6176)
24
A
1361.4507
0.0254(0.9900)
25
A
1375.8902
0.0286(6.4608)
26
A
1414.1124
1.0546(5.8773)
27
A
1569.6966
1.0446(5.1858)
28
A
1608.5135
0.7254(4.4651)
29
A
1633.2735
7.3675(8.5024)
30
A
1686.3489
3.2781(14.2084)
31
A
1736.8895
1.2441(16.5704)
32
A
1739.8396
3.0971(8.9932)
33
A
3325.8533
3.6037(10.5847)
34
A
3328.9677
2.7467(78.5196)
35
A
3334.3161
17.5947(88.3766)
36
A
3342.9484
48.6157(10.0488)
37
A
3345.3721
17.9051(142.4893)
38
A
3358.0737
21.5105(253.3361)
39
A
3408.3811
0.2581(64.3412)
40
A
3420.4143
16.3106(14.7303)
41
A
3421.0505
6.6713(88.6628)
42
A
3433.9983
29.6225(45.9331)
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Raman Spectrum
Peak Width (cm
-1
)
Quote
WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY