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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

HF/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2945 -28 A1 2973  
2 A1 2898 6 A1 2892  
3 A1 2892 26 A1 2866  
4 A1 2883 17 A1 2866  
5 A1 1520 40 A1 1480  
6 A1 1509 46 A1 1463  
7 A1 1497 47 A1 1450  
8 A1 1424 45 A1 1379  
9 A1 1365 19 A1 1346  
10 A1 1145 1 A1 1144  
11 A1 966 -70 A1 1036  
12 A1 846 -21 A1 867  
13 A1 382 -19 A1 401  
14 A1 176 -3 A1 179  
15 A2 2946 -21 A2 2967  
16 A2 2914 6 A2 2908  
17 A2 1516 54 A2 1462  
18 A2 1333 -13 A2 1346  
19 A2 1271 2 A2 1269  
20 A2 1007 14 A2 993  
21 A2 762 -4 A2 766  
22 A2 239 29 A2 210  
23 A2 106 -25 A2 131  
24 B1 2953 -12 B1 2965  
25 B1 2928 -2 B1 2930  
26 B1 2902 -28 B1 2930  
27 B1 1515 46 B1 1469  
28 B1 1329 26 B1 1303  
29 B1 1203 33 B1 1170  
30 B1 873 15 B1 858  
31 B1 719 -8 B1 727  
32 B1 232 17 B1 215  
33 B1 109 21 B1 88  
34 B2 2944 -21 B2 2965  
35 B2 2891 12 B2 2879  
36 B2 2889 23 B2 2866  
37 B2 1517 41 B2 1476  
38 B2 1499 43 B2 1456  
39 B2 1426 37 B2 1389  
40 B2 1374 -5 B2 1379  
41 B2 1306 37 B2 1269  
42 B2 1046 -27 B2 1073  
43 B2 988 -36 B2 1024  
44 B2 867 -43 B2 910  
45 B2 393 -13 B2 406  
The calculated vibrational frequencies were scaled by 0.9056

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.