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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

HF/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2950 -23 A1 2973  
2 A1 2892 -0 A1 2892  
3 A1 2880 14 A1 2866  
4 A1 2874 8 A1 2866  
5 A1 1486 6 A1 1480  
6 A1 1472 9 A1 1463  
7 A1 1470 20 A1 1450  
8 A1 1404 25 A1 1379  
9 A1 1354 8 A1 1346  
10 A1 1140 -4 A1 1144  
11 A1 1014 -22 A1 1036  
12 A1 849 -18 A1 867  
13 A1 378 -23 A1 401  
14 A1 171 -8 A1 179  
15 A2 2952 -15 A2 2967  
16 A2 2915 7 A2 2908  
17 A2 1473 11 A2 1462  
18 A2 1300 -46 A2 1346  
19 A2 1243 -26 A2 1269  
20 A2 973 -20 A2 993  
21 A2 746 -20 A2 766  
22 A2 228 18 A2 210  
23 A2 98 -33 A2 131  
24 B1 2959 -6 B1 2965  
25 B1 2931 1 B1 2930  
26 B1 2900 -30 B1 2930  
27 B1 1473 4 B1 1469  
28 B1 1292 -11 B1 1303  
29 B1 1180 10 B1 1170  
30 B1 846 -12 B1 858  
31 B1 706 -21 B1 727  
32 B1 222 7 B1 215  
33 B1 104 16 B1 88  
34 B2 2949 -16 B2 2965  
35 B2 2885 6 B2 2879  
36 B2 2874 8 B2 2866  
37 B2 1480 4 B2 1476  
38 B2 1469 13 B2 1456  
39 B2 1403 14 B2 1389  
40 B2 1390 11 B2 1379  
41 B2 1283 14 B2 1269  
42 B2 1054 -19 B2 1073  
43 B2 1016 -8 B2 1024  
44 B2 896 -14 B2 910  
45 B2 381 -25 B2 406  
The calculated vibrational frequencies were scaled by 0.9014

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.