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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

B3LYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2994 21 A1 2973  
2 A1 2921 29 A1 2892  
3 A1 2911 45 A1 2866  
4 A1 2894 28 A1 2866  
5 A1 1502 22 A1 1480  
6 A1 1485 22 A1 1463  
7 A1 1476 26 A1 1450  
8 A1 1403 24 A1 1379  
9 A1 1351 5 A1 1346  
10 A1 1140 -4 A1 1144  
11 A1 1019 -17 A1 1036  
12 A1 855 -12 A1 867  
13 A1 388 -13 A1 401  
14 A1 174 -5 A1 179  
15 A2 2990 23 A2 2967  
16 A2 2934 26 A2 2908  
17 A2 1486 24 A2 1462  
18 A2 1303 -43 A2 1346  
19 A2 1249 -20 A2 1269  
20 A2 987 -6 A2 993  
21 A2 764 -2 A2 766  
22 A2 234 24 A2 210  
23 A2 108 -23 A2 131  
24 B1 2992 27 B1 2965  
25 B1 2954 24 B1 2930  
26 B1 2917 -13 B1 2930  
27 B1 1485 16 B1 1469  
28 B1 1301 -2 B1 1303  
29 B1 1196 26 B1 1170  
30 B1 865 7 B1 858  
31 B1 728 1 B1 727  
32 B1 228 13 B1 215  
33 B1 110 22 B1 88  
34 B2 2994 29 B2 2965  
35 B2 2920 41 B2 2879  
36 B2 2903 37 B2 2866  
37 B2 1492 16 B2 1476  
38 B2 1479 23 B2 1456  
39 B2 1405 16 B2 1389  
40 B2 1362 -17 B2 1379  
41 B2 1286 17 B2 1269  
42 B2 1056 -17 B2 1073  
43 B2 1019 -5 B2 1024  
44 B2 905 -5 B2 910  
45 B2 389 -17 B2 406  
The calculated vibrational frequencies were scaled by 0.962

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.