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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

HF/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2920 -53 A1 2973  
2 A1 2868 -24 A1 2892  
3 A1 2863 -3 A1 2866  
4 A1 2848 -18 A1 2866  
5 A1 1484 4 A1 1480  
6 A1 1468 5 A1 1463  
7 A1 1462 12 A1 1450  
8 A1 1401 22 A1 1379  
9 A1 1356 10 A1 1346  
10 A1 1141 -3 A1 1144  
11 A1 1005 -31 A1 1036  
12 A1 850 -17 A1 867  
13 A1 383 -18 A1 401  
14 A1 174 -5 A1 179  
15 A2 2916 -51 A2 2967  
16 A2 2874 -34 A2 2908  
17 A2 1470 8 A2 1462  
18 A2 1310 -36 A2 1346  
19 A2 1249 -20 A2 1269  
20 A2 969 -24 A2 993  
21 A2 745 -21 A2 766  
22 A2 244 34 A2 210  
23 A2 102 -29 A2 131  
24 B1 2921 -44 B1 2965  
25 B1 2892 -38 B1 2930  
26 B1 2860 -70 B1 2930  
27 B1 1469 -0 B1 1469  
28 B1 1303 0 B1 1303  
29 B1 1194 24 B1 1170  
30 B1 846 -12 B1 858  
31 B1 710 -17 B1 727  
32 B1 234 19 B1 215  
33 B1 110 22 B1 88  
34 B2 2919 -46 B2 2965  
35 B2 2866 -13 B2 2879  
36 B2 2854 -12 B2 2866  
37 B2 1477 1 B2 1476  
38 B2 1461 5 B2 1456  
39 B2 1402 13 B2 1389  
40 B2 1395 16 B2 1379  
41 B2 1276 7 B2 1269  
42 B2 1041 -32 B2 1073  
43 B2 1013 -11 B2 1024  
44 B2 893 -17 B2 910  
45 B2 386 -20 B2 406  
The calculated vibrational frequencies were scaled by 0.9101

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.