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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

PM3

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -2973 A1 2973  
2   -2892 A1 2892  
3   -2866 A1 2866  
4   -2866 A1 2866  
5   -1480 A1 1480  
6   -1463 A1 1463  
7   -1450 A1 1450  
8   -1379 A1 1379  
9   -1346 A1 1346  
10   -1144 A1 1144  
11   -1036 A1 1036  
12   -867 A1 867  
13   -401 A1 401  
14   -179 A1 179  
15   -2967 A2 2967  
16   -2908 A2 2908  
17   -1462 A2 1462  
18   -1346 A2 1346  
19   -1269 A2 1269  
20   -993 A2 993  
21   -766 A2 766  
22   -210 A2 210  
23   -131 A2 131  
24   -2965 B1 2965  
25   -2930 B1 2930  
26   -2930 B1 2930  
27   -1469 B1 1469  
28   -1303 B1 1303  
29   -1170 B1 1170  
30   -858 B1 858  
31   -727 B1 727  
32   -215 B1 215  
33   -88 B1 88  
34   -2965 B2 2965  
35   -2879 B2 2879  
36   -2866 B2 2866  
37   -1476 B2 1476  
38   -1456 B2 1456  
39   -1389 B2 1389  
40   -1379 B2 1379  
41   -1269 B2 1269  
42   -1073 B2 1073  
43   -1024 B2 1024  
44   -910 B2 910  
45   -406 B2 406  
The calculated vibrational frequencies were scaled by 0.974

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.