WebMO Job Summary
2790: butadiene VIB planar, 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
4
H
6
Symmetry
C2V
Basis
6-31G(d)
RHF Energy
-154.913461979 Hartree
ZPE
0.091243 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-154.818377 Hartree
Enthalpy
-154.817433 Hartree
Free Energy
-154.847526 Hartree
C
v
12.659 cal/mol-K
Entropy
63.336 cal/mol-K
Dipole Moment
0.0636 Debye
Server
pauling.cs.moravian.edu (16757)
CPU time
15.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
21.99341
0.73362119070
b
5.66081
0.18882429657
c
4.50205
0.15017222348
Partial Charges
Atom
Symbol
Charge
1
C
-0.391428
2
C
-0.151642
3
C
-0.151642
4
C
-0.391428
5
H
0.181242
6
H
0.176900
7
H
0.184929
8
H
0.184929
9
H
0.176900
10
H
0.181242
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A2
-160.7969
0.0000(0.0267)
2
A1
319.4981
0.0435(10.4965)
3
B1
562.7558
14.6980(1.5952)
4
B2
606.6841
7.9839(0.5294)
5
A2
822.8600
0.0000(22.9071)
6
A1
937.0170
0.0002(3.2598)
7
A2
1066.7367
0.0000(7.2768)
8
B1
1071.4523
95.5890(0.6653)
9
A2
1142.7656
0.0000(7.9967)
10
B1
1144.9862
26.6734(0.2314)
11
A1
1147.4604
0.0091(3.0644)
12
B2
1211.2238
12.1949(7.0745)
13
B2
1434.8655
0.8306(24.3533)
14
A1
1480.6081
0.2177(28.5441)
15
B2
1578.1055
2.4127(10.4167)
16
A1
1607.0123
9.2743(39.4324)
17
A1
1853.2600
1.1559(175.4260)
18
B2
1871.0885
0.8136(7.7973)
19
B2
3325.2859
5.8296(31.8636)
20
A1
3337.4229
38.6159(47.8897)
21
B2
3340.6597
16.0584(17.8272)
22
A1
3354.2172
6.8585(230.3120)
23
B2
3414.7679
25.5236(0.1697)
24
A1
3420.4887
14.9442(130.7814)
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Raman Spectrum
Peak Width (cm
-1
)
Quote
CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR