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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

MP2/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3002 29 A1 2973  
2 A1 2921 29 A1 2892  
3 A1 2912 46 A1 2866  
4 A1 2894 28 A1 2866  
5 A1 1518 38 A1 1480  
6 A1 1503 40 A1 1463  
7 A1 1494 44 A1 1450  
8 A1 1420 41 A1 1379  
9 A1 1365 19 A1 1346  
10 A1 1151 7 A1 1144  
11 A1 1026 -10 A1 1036  
12 A1 858 -9 A1 867  
13 A1 389 -12 A1 401  
14 A1 176 -3 A1 179  
15 A2 3000 33 A2 2967  
16 A2 2946 38 A2 2908  
17 A2 1506 44 A2 1462  
18 A2 1312 -34 A2 1346  
19 A2 1268 -1 A2 1269  
20 A2 992 -1 A2 993  
21 A2 765 -1 A2 766  
22 A2 242 32 A2 210  
23 A2 105 -26 A2 131  
24 B1 3001 36 B1 2965  
25 B1 2962 32 B1 2930  
26 B1 2928 -2 B1 2930  
27 B1 1505 36 B1 1469  
28 B1 1313 10 B1 1303  
29 B1 1225 55 B1 1170  
30 B1 871 13 B1 858  
31 B1 719 -8 B1 727  
32 B1 235 20 B1 215  
33 B1 107 19 B1 88  
34 B2 3002 37 B2 2965  
35 B2 2920 41 B2 2879  
36 B2 2907 41 B2 2866  
37 B2 1510 34 B2 1476  
38 B2 1497 41 B2 1456  
39 B2 1421 32 B2 1389  
40 B2 1379 -0 B2 1379  
41 B2 1296 27 B2 1269  
42 B2 1067 -6 B2 1073  
43 B2 1026 2 B2 1024  
44 B2 908 -2 B2 910  
45 B2 390 -16 B2 406  
The calculated vibrational frequencies were scaled by 0.9568

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.