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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3000 27 A1 2973  
2 A1 2911 19 A1 2892  
3 A1 2901 35 A1 2866  
4 A1 2895 29 A1 2866  
5 A1 1490 10 A1 1480  
6 A1 1479 16 A1 1463  
7 A1 1471 21 A1 1450  
8 A1 1401 22 A1 1379  
9 A1 1364 18 A1 1346  
10 A1 1139 -5 A1 1144  
11 A1 1015 -21 A1 1036  
12 A1 846 -21 A1 867  
13 A1 379 -22 A1 401  
14 A1 170 -9 A1 179  
15 A2 2999 32 A2 2967  
16 A2 2955 47 A2 2908  
17 A2 1485 23 A2 1462  
18 A2 1292 -54 A2 1346  
19 A2 1247 -22 A2 1269  
20 A2 984 -9 A2 993  
21 A2 765 -1 A2 766  
22 A2 228 18 A2 210  
23 A2 93 -38 A2 131  
24 B1 3001 36 B1 2965  
25 B1 2969 39 B1 2930  
26 B1 2939 9 B1 2930  
27 B1 1483 14 B1 1469  
28 B1 1295 -8 B1 1303  
29 B1 1213 43 B1 1170  
30 B1 868 10 B1 858  
31 B1 725 -2 B1 727  
32 B1 216 1 B1 215  
33 B1 102 14 B1 88  
34 B2 3000 35 B2 2965  
35 B2 2905 26 B2 2879  
36 B2 2900 34 B2 2866  
37 B2 1486 10 B2 1476  
38 B2 1469 13 B2 1456  
39 B2 1404 15 B2 1389  
40 B2 1373 -6 B2 1379  
41 B2 1288 19 B2 1269  
42 B2 1059 -14 B2 1073  
43 B2 1009 -15 B2 1024  
44 B2 894 -16 B2 910  
45 B2 379 -27 B2 406  
The calculated vibrational frequencies were scaled by 0.9631

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.