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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

HF/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2938 -35 A1 2973  
2 A1 2889 -3 A1 2892  
3 A1 2880 14 A1 2866  
4 A1 2872 6 A1 2866  
5 A1 1470 -10 A1 1480  
6 A1 1458 -5 A1 1463  
7 A1 1450 0 A1 1450  
8 A1 1393 14 A1 1379  
9 A1 1332 -14 A1 1346  
10 A1 1124 -20 A1 1144  
11 A1 999 -37 A1 1036  
12 A1 839 -28 A1 867  
13 A1 375 -26 A1 401  
14 A1 168 -11 A1 179  
15 A2 2941 -26 A2 2967  
16 A2 2908 -0 A2 2908  
17 A2 1460 -2 A2 1462  
18 A2 1295 -51 A2 1346  
19 A2 1229 -40 A2 1269  
20 A2 953 -40 A2 993  
21 A2 719 -47 A2 766  
22 A2 237 27 A2 210  
23 A2 102 -29 A2 131  
24 B1 2947 -18 B1 2965  
25 B1 2922 -8 B1 2930  
26 B1 2893 -37 B1 2930  
27 B1 1459 -10 B1 1469  
28 B1 1285 -18 B1 1303  
29 B1 1156 -14 B1 1170  
30 B1 820 -38 B1 858  
31 B1 682 -45 B1 727  
32 B1 230 15 B1 215  
33 B1 108 20 B1 88  
34 B2 2937 -28 B2 2965  
35 B2 2884 5 B2 2879  
36 B2 2875 9 B2 2866  
37 B2 1468 -8 B2 1476  
38 B2 1451 -5 B2 1456  
39 B2 1403 14 B2 1389  
40 B2 1380 1 B2 1379  
41 B2 1250 -19 B2 1269  
42 B2 1030 -43 B2 1073  
43 B2 1001 -23 B2 1024  
44 B2 885 -25 B2 910  
45 B2 375 -31 B2 406  
The calculated vibrational frequencies were scaled by 0.898

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.