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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

MP2/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3018 45 A1 2973  
2 A1 2931 39 A1 2892  
3 A1 2920 54 A1 2866  
4 A1 2916 50 A1 2866  
5 A1 1484 4 A1 1480  
6 A1 1472 9 A1 1463  
7 A1 1467 17 A1 1450  
8 A1 1401 22 A1 1379  
9 A1 1361 15 A1 1346  
10 A1 1142 -2 A1 1144  
11 A1 1022 -14 A1 1036  
12 A1 848 -19 A1 867  
13 A1 379 -22 A1 401  
14 A1 166 -13 A1 179  
15 A2 3019 52 A2 2967  
16 A2 2982 74 A2 2908  
17 A2 1477 15 A2 1462  
18 A2 1300 -46 A2 1346  
19 A2 1246 -23 A2 1269  
20 A2 983 -10 A2 993  
21 A2 758 -8 A2 766  
22 A2 223 13 A2 210  
23 A2 98 -33 A2 131  
24 B1 3022 57 B1 2965  
25 B1 2995 65 B1 2930  
26 B1 2967 37 B1 2930  
27 B1 1476 7 B1 1469  
28 B1 1298 -5 B1 1303  
29 B1 1202 32 B1 1170  
30 B1 860 2 B1 858  
31 B1 715 -12 B1 727  
32 B1 214 -1 B1 215  
33 B1 105 17 B1 88  
34 B2 3018 53 B2 2965  
35 B2 2926 47 B2 2879  
36 B2 2918 52 B2 2866  
37 B2 1479 3 B2 1476  
38 B2 1465 9 B2 1456  
39 B2 1402 13 B2 1389  
40 B2 1380 1 B2 1379  
41 B2 1281 11 B2 1269  
42 B2 1064 -9 B2 1073  
43 B2 1012 -12 B2 1024  
44 B2 899 -11 B2 910  
45 B2 374 -32 B2 406  
The calculated vibrational frequencies were scaled by 0.9663

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.