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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for (2-Pentanol)

using model chemistry: LSDA/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-271.542315
Energy at 298.15K-271.555605
Nuclear repulsion energy256.853679
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 LSDA/6-31G(2df,p)
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 3732 3672 12.20      
2 A 3069 3019 25.14      
3 A 3068 3019 7.06      
4 A 3056 3007 25.62      
5 A 3049 3000 20.07      
6 A 3014 2966 28.53      
7 A 2988 2940 1.33      
8 A 2976 2928 27.06      
9 A 2966 2918 12.86      
10 A 2960 2913 38.94      
11 A 2950 2903 0.57      
12 A 2846 2801 56.81      
13 A 1437 1414 8.33      
14 A 1432 1409 3.68      
15 A 1425 1402 7.99      
16 A 1420 1397 8.57      
17 A 1416 1393 1.85      
18 A 1403 1380 1.91      
19 A 1374 1352 20.94      
20 A 1344 1322 23.03      
21 A 1341 1320 12.83      
22 A 1323 1301 3.27      
23 A 1309 1288 4.50      
24 A 1265 1245 0.51      
25 A 1245 1225 36.37      
26 A 1227 1208 1.12      
27 A 1194 1175 5.61      
28 A 1153 1134 28.05      
29 A 1139 1121 10.45      
30 A 1102 1084 0.26      
31 A 1071 1054 64.17      
32 A 1059 1042 8.41      
33 A 973 957 1.59      
34 A 935 920 1.66      
35 A 902 888 15.36      
36 A 849 835 1.15      
37 A 827 814 0.71      
38 A 725 713 4.41      
39 A 476 469 5.35      
40 A 433 427 0.36      
41 A 407 400 11.60      
42 A 318 313 3.77      
43 A 286 281 92.63      
44 A 267 262 2.45      
45 A 246 242 1.26      
46 A 181 178 1.51      
47 A 121 119 0.02      
48 A 82 81 0.43      

Unscaled Zero Point Vibrational Energy (zpe) 35188.1 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 34625.1 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 LSDA/6-31G(2df,p)
ABC
0.23778 0.05924 0.05111

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C1

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