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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

HF/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2923 -50 A1 2973  
2 A1 2863 -29 A1 2892  
3 A1 2859 -7 A1 2866  
4 A1 2845 -21 A1 2866  
5 A1 1478 -2 A1 1480  
6 A1 1462 -1 A1 1463  
7 A1 1455 5 A1 1450  
8 A1 1395 16 A1 1379  
9 A1 1348 2 A1 1346  
10 A1 1134 -10 A1 1144  
11 A1 1000 -36 A1 1036  
12 A1 844 -23 A1 867  
13 A1 381 -20 A1 401  
14 A1 173 -6 A1 179  
15 A2 2919 -48 A2 2967  
16 A2 2876 -32 A2 2908  
17 A2 1464 2 A2 1462  
18 A2 1302 -44 A2 1346  
19 A2 1242 -27 A2 1269  
20 A2 962 -31 A2 993  
21 A2 738 -28 A2 766  
22 A2 244 34 A2 210  
23 A2 103 -28 A2 131  
24 B1 2923 -42 B1 2965  
25 B1 2894 -36 B1 2930  
26 B1 2862 -68 B1 2930  
27 B1 1463 -6 B1 1469  
28 B1 1297 -6 B1 1303  
29 B1 1188 18 B1 1170  
30 B1 839 -19 B1 858  
31 B1 704 -23 B1 727  
32 B1 235 20 B1 215  
33 B1 110 22 B1 88  
34 B2 2922 -43 B2 2965  
35 B2 2861 -18 B2 2879  
36 B2 2851 -15 B2 2866  
37 B2 1471 -5 B2 1476  
38 B2 1455 -1 B2 1456  
39 B2 1397 8 B2 1389  
40 B2 1388 9 B2 1379  
41 B2 1267 -2 B2 1269  
42 B2 1034 -39 B2 1073  
43 B2 1007 -17 B2 1024  
44 B2 889 -21 B2 910  
45 B2 383 -23 B2 406  
The calculated vibrational frequencies were scaled by 0.9055

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.