WebMO Job Summary
535877: C9H10 alpha-methylstyrene, 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
-348.96379945 Hartree
ZPE
0.162324 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-348.794390 Hartree
Enthalpy
-348.793446 Hartree
Free Energy
-348.832710 Hartree
C
v
29.323 cal/mol-K
Entropy
82.638 cal/mol-K
Dipole Moment
0.2585 Debye
Server
batch (548930)
CPU time
1361.1 sec
Geometry Sequence Energies
Step
Energy
0
-348.954425237
1
-348.962649365
2
-348.963660540
3
-348.963798179
4
-348.963799450
5
-348.963799450
6
-348.963799450
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.59737
0.11999534691
b
1.20616
0.04023316691
c
0.90839
0.03030062884
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
-52.0324
0.0323
2
A"
154.8620
0.7476
3
A'
249.1407
0.2037
4
A"
253.4567
0.5790
5
A'
384.8167
0.0100
6
A"
408.4895
0.7561
7
A"
420.7087
1.9057
8
A'
456.9406
2.1581
9
A'
541.2591
3.9621
10
A"
555.6066
0.5905
11
A'
635.6914
0.0166
12
A"
678.0067
0.4961
13
A"
721.6087
37.2374
14
A'
748.8473
0.6188
15
A"
799.3660
21.1717
16
A"
850.5115
0.7206
17
A"
912.6909
35.3334
18
A"
925.4825
7.3261
19
A'
945.4749
0.1447
20
A"
963.1447
0.0362
21
A"
992.9240
0.1787
22
A'
1016.3655
0.0773
23
A'
1036.7010
1.5249
24
A'
1061.8728
3.9681
25
A"
1086.2622
0.3689
26
A'
1125.4239
2.3629
27
A'
1146.2425
1.7548
28
A'
1195.4029
0.0114
29
A'
1229.6348
0.6746
30
A'
1318.3793
7.0601
31
A'
1347.0346
7.5113
32
A'
1375.5765
0.1737
33
A'
1440.7251
4.9743
34
A'
1469.2146
2.9251
35
A'
1495.8802
4.1642
36
A"
1514.3218
7.1100
37
A'
1532.7028
18.0532
38
A'
1551.6944
5.9789
39
A'
1635.1273
4.2328
40
A'
1662.9084
1.8984
41
A'
1708.4662
10.4096
42
A'
3040.5220
19.2190
43
A"
3090.4942
21.6405
44
A'
3134.0130
23.7430
45
A'
3176.4817
4.9961
46
A'
3180.4776
2.5096
47
A'
3188.9505
12.6526
48
A'
3203.9109
36.8444
49
A'
3214.3698
18.8017
50
A'
3221.7019
9.0386
51
A'
3251.9880
17.3478
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
You can't act like a skunk without someone's getting wind of it. -- Lorene Workman