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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3098 125 A1 2973  
2 A1 2969 77 A1 2892  
3 A1 2963 97 A1 2866  
4 A1 2941 75 A1 2866  
5 A1 1524 44 A1 1480  
6 A1 1513 50 A1 1463  
7 A1 1494 44 A1 1450  
8 A1 1418 39 A1 1379  
9 A1 1345 -1 A1 1346  
10 A1 1123 -21 A1 1144  
11 A1 1019 -17 A1 1036  
12 A1 854 -13 A1 867  
13 A1 364 -37 A1 401  
14 A1 164 -15 A1 179  
15 A2 3099 132 A2 2967  
16 A2 3065 157 A2 2908  
17 A2 1515 53 A2 1462  
18 A2 1289 -57 A2 1346  
19 A2 1238 -31 A2 1269  
20 A2 969 -24 A2 993  
21 A2 735 -31 A2 766  
22 A2 211 1 A2 210  
23 A2 95 -36 A2 131  
24 B1 3099 134 B1 2965  
25 B1 3071 141 B1 2930  
26 B1 3057 127 B1 2930  
27 B1 1515 46 B1 1469  
28 B1 1282 -21 B1 1303  
29 B1 1183 13 B1 1170  
30 B1 841 -17 B1 858  
31 B1 690 -37 B1 727  
32 B1 208 -7 B1 215  
33 B1 94 6 B1 88  
34 B2 3098 133 B2 2965  
35 B2 2967 88 B2 2879  
36 B2 2941 75 B2 2866  
37 B2 1522 46 B2 1476  
38 B2 1500 44 B2 1456  
39 B2 1419 30 B2 1389  
40 B2 1398 19 B2 1379  
41 B2 1256 -13 B2 1269  
42 B2 1043 -30 B2 1073  
43 B2 1020 -4 B2 1024  
44 B2 902 -8 B2 910  
45 B2 364 -42 B2 406  
The calculated vibrational frequencies were scaled by 0.8719

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.