WebMO Job Summary
556903: C5H12O isoamyl alcohol, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
5
H
12
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-272.973942748 Hartree
ZPE
0.165928 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-272.799921 Hartree
Enthalpy
-272.798977 Hartree
Free Energy
-272.839991 Hartree
C
v
28.466 cal/mol-K
Entropy
86.321 cal/mol-K
Dipole Moment
1.5280 Debye
Server
batch (569966)
CPU time
1363.4 sec
Geometry Sequence Energies
Step
Energy
0
-272.960857004
1
-272.972518750
2
-272.973750251
3
-272.973914672
4
-272.973939009
5
-272.973942748
6
-272.973942748
7
-272.973942748
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.80751
0.22707409137
b
1.71798
0.05730564443
c
1.47181
0.04909429710
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
79.8478
8.5141
2
A
112.1485
0.0660
3
A
187.6812
2.1193
4
A
229.9104
0.7652
5
A
254.1351
0.7428
6
A
285.3412
119.2275
7
A
327.7946
2.4109
8
A
385.0096
3.1822
9
A
441.6994
0.2682
10
A
471.5743
7.8152
11
A
801.7847
0.1387
12
A
837.7326
5.4768
13
A
938.4463
2.0342
14
A
952.2107
9.1340
15
A
974.2690
0.1441
16
A
1003.8994
0.7087
17
A
1037.2147
0.2640
18
A
1071.7724
94.4229
19
A
1147.0113
0.4547
20
A
1198.2103
2.3512
21
A
1206.1731
1.5785
22
A
1256.9898
9.8168
23
A
1263.4012
40.6468
24
A
1332.3651
1.1220
25
A
1337.0490
15.9093
26
A
1384.0241
1.9819
27
A
1398.1905
8.9059
28
A
1430.3069
4.6011
29
A
1449.3278
2.9232
30
A
1479.8770
8.0579
31
A
1514.9120
0.1405
32
A
1520.9504
0.9645
33
A
1528.4006
2.0819
34
A
1535.8702
2.8266
35
A
1540.5967
11.1337
36
A
1558.6659
2.8442
37
A
2975.6566
52.4241
38
A
3002.7812
22.9691
39
A
3011.6908
47.8388
40
A
3034.4381
15.4275
41
A
3036.4364
45.4036
42
A
3042.7253
29.8898
43
A
3078.3754
39.9917
44
A
3098.5627
4.1410
45
A
3105.1279
80.8250
46
A
3109.6675
39.6300
47
A
3112.7528
47.3470
48
A
3751.0883
9.7133
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE