WebMO Job Summary

567314: 9. Isopentyl alcohol (C5H12O), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C5H12O
Symmetry C1
Basis 6-311+G(2d,p)
RHF Energy -271.2659112 Hartree
MP2 Energy -272.28570728368 Hartree
ZPE 0.166973 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -272.110716 Hartree
Enthalpy -272.109772 Hartree
Free Energy -272.150527 Hartree
Cv 28.404 cal/mol-K
Entropy 85.776 cal/mol-K
Dipole Moment 2.0251 Debye
Server chem344 (2213352)
CPU time 20595.4 sec

Geometry Sequence Energies

Step Energy  
0 -271.265183517  
1 -271.265889541  
2 -271.266038789  
3 -271.265950979  
4 -271.265912906  
5 -271.265899874  
6 -271.265902863  
7 -271.265911200  
8 -271.265911200  
9 -271.265911200  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.88954 0.22981031764
b 1.73579 0.05789972208
c 1.48732 0.04961165501

Partial Charges

Atom Symbol Charge
1 C -0.575923  
2 C 0.356213  
3 C -0.178991  
4 C -0.060143  
5 O -0.501085  
6 H 0.262119  
7 H 0.105652  
8 H 0.092946  
9 H 0.082146  
10 H 0.120536  
11 C -0.478902  
12 H 0.113821  
13 H 0.113733  
14 H 0.123146  
15 H 0.067977  
16 H 0.117883  
17 H 0.124139  
18 H 0.114733  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 88.9303 3.0497
2 A 116.8237 2.0227
3 A 184.6103 1.4858
4 A 236.9055 1.1601
5 A 263.1732 3.2419
6 A 295.5467 95.6791
7 A 340.3134 19.7896
8 A 389.7975 5.1570
9 A 440.1988 0.2493
10 A 476.3201 4.8153
11 A 790.0089 1.1166
12 A 845.7598 0.3185
13 A 936.4173 1.0287
14 A 962.2980 4.7650
15 A 975.7231 3.2657
16 A 1000.0279 13.6658
17 A 1034.9593 63.2034
18 A 1091.9749 49.4450
19 A 1129.2237 19.8788
20 A 1172.9452 2.1338
21 A 1205.3461 1.9468
22 A 1232.4014 8.9825
23 A 1296.7790 2.5236
24 A 1330.9832 4.4223
25 A 1373.0163 1.2312
26 A 1382.4746 3.4317
27 A 1392.4574 1.9429
28 A 1419.2564 8.8782
29 A 1436.9436 31.7313
30 A 1439.5392 4.6759
31 A 1503.1161 0.5228
32 A 1515.2336 1.1861
33 A 1521.0412 4.0719
34 A 1529.8639 4.2420
35 A 1539.0570 16.0704
36 A 1541.5580 1.6484
37 A 3033.8156 16.3366
38 A 3036.9598 39.4618
39 A 3041.7116 25.7385
40 A 3052.5476 27.8926
41 A 3055.3549 17.5134
42 A 3093.5484 21.2255
43 A 3132.9846 3.7124
44 A 3136.7774 46.0054
45 A 3142.2896 16.8507
46 A 3144.7131 40.8778
47 A 3154.9938 23.4631
48 A 3836.0231 29.5987
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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