WebMO Job Summary
567430: 1. 2-methyl-2-butanol (C5H12O), Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
5
H
12
O
Symmetry
CS
Basis
6-311+G(2d,p)
RHF Energy
-271.272481566 Hartree
MP2 Energy
-272.29659752042 Hartree
ZPE
0.165806 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-272.122811 Hartree
Enthalpy
-272.121867 Hartree
Free Energy
-272.161927 Hartree
C
v
29.531 cal/mol-K
Entropy
84.314 cal/mol-K
Dipole Moment
1.7285 Debye
Server
chem344 (2214276)
CPU time
17153 sec
Geometry Sequence Energies
Step
Energy
0
-271.266693824
1
-271.272208659
2
-271.272807197
3
-271.272524963
4
-271.272478593
5
-271.272481566
6
-271.272481566
7
-271.272481566
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.44709
0.14833895521
b
2.57609
0.08592911300
c
2.57543
0.08590709777
Partial Charges
Atom
Symbol
Charge
1
C
-0.454413
2
C
-0.130121
3
C
0.580932
4
C
-0.517088
5
H
0.121891
6
H
0.138289
7
H
0.111397
8
C
-0.517088
9
H
0.121891
10
H
0.111397
11
H
0.138289
12
O
-0.536256
13
H
0.252852
14
H
0.115790
15
H
0.115790
16
H
0.121320
17
H
0.112564
18
H
0.112564
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
76.3436
0.7251
2
A"
216.1235
0.1309
3
A'
262.7452
1.3788
4
A"
273.7477
103.4730
5
A'
283.2308
0.4082
6
A"
285.2873
0.5052
7
A"
347.1992
4.5542
8
A'
364.7422
0.5829
9
A'
445.2813
10.3247
10
A"
467.6127
9.7633
11
A'
489.0615
1.6562
12
A'
737.5031
0.8324
13
A"
799.0775
1.5623
14
A'
906.4918
21.9032
15
A"
931.3176
0.0571
16
A'
964.3862
16.4547
17
A"
995.8485
0.2085
18
A'
1048.0902
2.2229
19
A'
1080.0752
30.8036
20
A"
1081.3660
2.7723
21
A'
1154.4463
69.0554
22
A'
1219.1111
10.3480
23
A"
1245.5152
5.7226
24
A"
1338.3036
4.0314
25
A'
1357.9757
20.6066
26
A'
1389.8963
11.1326
27
A"
1415.2964
18.9366
28
A'
1429.2012
8.5313
29
A'
1435.8982
7.8997
30
A"
1503.5809
0.0693
31
A'
1507.4609
0.2449
32
A"
1510.1228
2.9459
33
A'
1531.1240
14.1711
34
A'
1533.6824
7.6992
35
A"
1536.3297
5.2787
36
A'
1537.3289
2.0964
37
A"
3054.7958
14.9823
38
A'
3058.3210
21.7612
39
A'
3068.9888
10.9589
40
A'
3071.7166
21.0536
41
A"
3116.2980
6.8273
42
A"
3134.6305
1.2215
43
A'
3140.1494
47.3621
44
A'
3150.6341
12.1489
45
A"
3153.9125
40.0902
46
A"
3160.1743
3.5288
47
A'
3161.0460
29.7877
48
A'
3808.9621
17.3595
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?)