WebMO Job Summary
535876: C9H10 trans 1-propenylbenzene Cs, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
9
H
10
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-348.968041032 Hartree
ZPE
0.161906 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-348.797768 Hartree
Enthalpy
-348.796823 Hartree
Free Energy
-348.840236 Hartree
C
v
31.358 cal/mol-K
Entropy
91.370 cal/mol-K
Dipole Moment
0.4132 Debye
Server
batch (548929)
CPU time
894.5 sec
Geometry Sequence Energies
Step
Energy
0
-348.968041032
1
-348.968041032
2
-348.968041032
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.02726
0.16769134332
b
0.85849
0.02863614401
c
0.73661
0.02457066482
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
24.8360
0.0434
2
A"
123.3022
1.0247
3
A'
154.2442
0.4111
4
A"
197.4197
0.6430
5
A"
290.7278
0.0800
6
A'
350.4759
0.8058
7
A'
412.3972
0.1745
8
A"
414.0231
0.0087
9
A"
511.7988
2.1928
10
A'
625.8571
4.5680
11
A'
635.0888
0.0042
12
A"
703.7306
12.8402
13
A"
753.2066
44.0739
14
A"
833.6567
1.0833
15
A'
838.0563
0.9974
16
A"
854.0077
0.0527
17
A"
922.3763
1.1871
18
A"
961.3324
0.0421
19
A'
966.7945
14.8806
20
A"
988.8647
1.4618
21
A"
1015.1290
26.1832
22
A'
1015.9115
0.0922
23
A'
1060.6603
0.8109
24
A"
1074.7936
0.0020
25
A'
1107.6518
2.0243
26
A'
1135.6850
1.9410
27
A'
1192.6243
0.0992
28
A'
1217.3107
0.1826
29
A'
1244.2302
0.5517
30
A'
1324.6501
2.9951
31
A'
1349.0771
0.4542
32
A'
1371.1781
0.1269
33
A'
1382.2865
1.5843
34
A'
1441.4116
4.4087
35
A'
1496.6885
7.4473
36
A"
1507.3781
5.9245
37
A'
1522.0972
5.3346
38
A'
1547.3478
11.7209
39
A'
1635.7665
1.4113
40
A'
1662.6893
6.7424
41
A'
1734.6221
5.2822
42
A'
3028.4808
49.6669
43
A"
3072.3368
26.0822
44
A'
3116.7214
12.9193
45
A'
3136.6658
15.1323
46
A'
3156.1527
31.7058
47
A'
3174.2619
10.7458
48
A'
3181.3784
0.3286
49
A'
3191.5162
18.5408
50
A'
3200.6170
42.0867
51
A'
3209.1475
19.9551
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE.