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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

MP2/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3006 33 A1 2973  
2 A1 2916 24 A1 2892  
3 A1 2907 41 A1 2866  
4 A1 2900 34 A1 2866  
5 A1 1494 14 A1 1480  
6 A1 1482 19 A1 1463  
7 A1 1474 24 A1 1450  
8 A1 1404 25 A1 1379  
9 A1 1366 20 A1 1346  
10 A1 1142 -2 A1 1144  
11 A1 1018 -18 A1 1036  
12 A1 848 -19 A1 867  
13 A1 379 -22 A1 401  
14 A1 170 -9 A1 179  
15 A2 3005 38 A2 2967  
16 A2 2960 52 A2 2908  
17 A2 1488 26 A2 1462  
18 A2 1295 -51 A2 1346  
19 A2 1250 -19 A2 1269  
20 A2 986 -7 A2 993  
21 A2 766 0 A2 766  
22 A2 229 19 A2 210  
23 A2 93 -38 A2 131  
24 B1 3007 42 B1 2965  
25 B1 2975 45 B1 2930  
26 B1 2944 14 B1 2930  
27 B1 1487 18 B1 1469  
28 B1 1298 -5 B1 1303  
29 B1 1215 45 B1 1170  
30 B1 869 11 B1 858  
31 B1 727 -0 B1 727  
32 B1 217 2 B1 215  
33 B1 103 15 B1 88  
34 B2 3006 41 B2 2965  
35 B2 2911 32 B2 2879  
36 B2 2906 40 B2 2866  
37 B2 1490 14 B2 1476  
38 B2 1472 16 B2 1456  
39 B2 1407 18 B2 1389  
40 B2 1376 -3 B2 1379  
41 B2 1290 21 B2 1269  
42 B2 1061 -12 B2 1073  
43 B2 1011 -13 B2 1024  
44 B2 896 -14 B2 910  
45 B2 380 -26 B2 406  
The calculated vibrational frequencies were scaled by 0.9653

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.