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All results from a given calculation for C5H12O (2-Pentanol)

using model chemistry: B1B95/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at B1B95/6-31G*
 hartrees
Energy at 0K-272.823867
Energy at 298.15K-272.837245
Nuclear repulsion energy255.476252
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B1B95/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3809 3616 9.77      
2 A 3167 3006 26.11      
3 A 3155 2995 34.54      
4 A 3151 2991 58.22      
5 A 3144 2984 30.18      
6 A 3123 2964 33.06      
7 A 3097 2940 2.21      
8 A 3074 2918 43.49      
9 A 3070 2915 26.07      
10 A 3070 2914 29.54      
11 A 3060 2905 6.78      
12 A 2994 2842 58.20      
13 A 1539 1461 5.04      
14 A 1529 1452 3.60      
15 A 1529 1451 4.95      
16 A 1524 1447 4.77      
17 A 1520 1443 2.89      
18 A 1511 1434 0.35      
19 A 1454 1380 20.27      
20 A 1440 1367 1.69      
21 A 1434 1362 25.10      
22 A 1410 1338 7.92      
23 A 1394 1323 3.60      
24 A 1339 1271 0.91      
25 A 1324 1257 25.35      
26 A 1297 1231 5.41      
27 A 1259 1195 15.82      
28 A 1199 1139 15.40      
29 A 1170 1111 36.19      
30 A 1117 1060 49.86      
31 A 1115 1058 3.72      
32 A 1069 1015 2.14      
33 A 1016 965 5.01      
34 A 978 929 6.20      
35 A 930 882 18.49      
36 A 884 839 0.82      
37 A 852 808 0.27      
38 A 752 714 3.19      
39 A 486 462 8.84      
40 A 444 422 0.95      
41 A 411 390 10.63      
42 A 312 296 27.41      
43 A 306 291 94.69      
44 A 261 248 0.32      
45 A 242 230 0.48      
46 A 174 165 1.54      
47 A 114 109 0.01      
48 A 80 76 0.52      

Unscaled Zero Point Vibrational Energy (zpe) 36663.4 cm-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 34804.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B1B95/6-31G*
ABC
0.23504 0.05817 0.05013

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G* An error occurred on the server when processing the URL. Please contact the system administrator.

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