WebMO Job Summary

93658: C5H12O 3-methyl-2-butanol, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C5H12O
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -272.980140332 Hartree
ZPE 0.165488 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -272.806662 Hartree
Enthalpy -272.805718 Hartree
Free Energy -272.845928 Hartree
Cv 29.143 cal/mol-K
Entropy 84.629 cal/mol-K
Dipole Moment 1.5992 Debye
Server class (94418)
CPU time 423 sec

Geometry Sequence Energies

Step Energy (au)  
0 -272.980077923  
1 -272.980107156  
2 -272.980139173  
3 -272.980140173  
4 -272.980140248  
5 -272.980140332  
6 -272.980140332  
7 -272.980140332  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.32939 0.14441290581
b 2.93415 0.09787270899
c 1.90924 0.06368539131

Partial Charges

Atom Symbol Charge
1 C -0.083705  
2 C 0.150919  
3 O -0.622122  
4 H 0.379880  
5 C -0.452695  
6 H 0.144616  
7 H 0.141522  
8 H 0.145164  
9 H 0.104643  
10 C -0.440537  
11 H 0.134969  
12 H 0.159243  
13 H 0.137099  
14 C -0.467029  
15 H 0.159035  
16 H 0.130131  
17 H 0.148688  
18 H 0.130180  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 80.90 (84.2665) 0.7801
2 A 202.14 (210.5641) 0.2136
3 A 215.15 (224.1159) 1.6273
4 A 222.97 (232.2569) 0.1315
5 A 268.53 (279.7152) 4.9060
6 A 293.67 (305.9032) 98.5697
7 A 344.07 (358.4105) 1.5992
8 A 349.21 (363.7628) 10.1497
9 A 393.43 (409.8262) 3.9609
10 A 453.06 (471.9378) 16.4765
11 A 501.42 (522.3119) 4.2378
12 A 753.34 (784.7285) 4.0402
13 A 860.16 (895.9952) 3.6961
14 A 901.20 (938.7531) 4.0742
15 A 912.67 (950.6986) 6.2011
16 A 936.20 (975.2055) 3.7401
17 A 958.89 (998.8445) 10.9609
18 A 1038.03 (1081.2820) 21.3894
19 A 1052.00 (1095.8304) 89.5299
20 A 1110.21 (1156.4682) 6.3720
21 A 1146.00 (1193.7516) 8.4524
22 A 1158.45 (1206.7215) 0.3595
23 A 1237.40 (1288.9594) 6.3976
24 A 1293.03 (1346.9042) 9.0403
25 A 1310.34 (1364.9386) 5.1387
26 A 1348.55 (1404.7412) 0.8272
27 A 1367.54 (1424.5199) 17.0282
28 A 1372.67 (1429.8599) 10.5007
29 A 1378.24 (1435.6704) 24.2753
30 A 1391.24 (1449.2035) 15.9087
31 A 1458.22 (1518.9820) 1.1930
32 A 1459.19 (1519.9902) 0.9900
33 A 1463.06 (1524.0164) 3.3125
34 A 1467.49 (1528.6346) 13.4654
35 A 1475.69 (1537.1758) 1.8910
36 A 1483.82 (1545.6456) 8.3016
37 A 2858.80 (2977.9180) 27.2510
38 A 2913.60 (3035.0004) 12.9823
39 A 2918.46 (3040.0629) 20.7382
40 A 2922.40 (3044.1697) 10.6579
41 A 2929.15 (3051.2015) 54.1472
42 A 2976.06 (3100.0595) 2.6433
43 A 2981.93 (3106.1770) 61.2650
44 A 2985.38 (3109.7717) 47.3563
45 A 2996.78 (3121.6410) 40.9557
46 A 3010.68 (3136.1300) 21.3640
47 A 3017.90 (3143.6414) 21.2986
48 A 3566.09 (3714.6749) 6.4458
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD