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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

B3PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2999 26 A1 2973  
2 A1 2917 25 A1 2892  
3 A1 2909 43 A1 2866  
4 A1 2893 27 A1 2866  
5 A1 1490 10 A1 1480  
6 A1 1475 12 A1 1463  
7 A1 1467 17 A1 1450  
8 A1 1393 14 A1 1379  
9 A1 1341 -5 A1 1346  
10 A1 1139 -5 A1 1144  
11 A1 1031 -5 A1 1036  
12 A1 856 -11 A1 867  
13 A1 388 -13 A1 401  
14 A1 172 -7 A1 179  
15 A2 2995 28 A2 2967  
16 A2 2940 32 A2 2908  
17 A2 1477 15 A2 1462  
18 A2 1296 -50 A2 1346  
19 A2 1241 -28 A2 1269  
20 A2 982 -11 A2 993  
21 A2 759 -7 A2 766  
22 A2 233 23 A2 210  
23 A2 107 -24 A2 131  
24 B1 2997 32 B1 2965  
25 B1 2959 29 B1 2930  
26 B1 2922 -8 B1 2930  
27 B1 1476 7 B1 1469  
28 B1 1294 -9 B1 1303  
29 B1 1187 17 B1 1170  
30 B1 860 2 B1 858  
31 B1 722 -5 B1 727  
32 B1 226 11 B1 215  
33 B1 110 22 B1 88  
34 B2 2999 34 B2 2965  
35 B2 2916 37 B2 2879  
36 B2 2903 37 B2 2866  
37 B2 1482 6 B2 1476  
38 B2 1469 13 B2 1456  
39 B2 1395 6 B2 1389  
40 B2 1355 -24 B2 1379  
41 B2 1275 6 B2 1269  
42 B2 1064 -9 B2 1073  
43 B2 1020 -4 B2 1024  
44 B2 912 2 B2 910  
45 B2 386 -20 B2 406  
The calculated vibrational frequencies were scaled by 0.9577

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.