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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

HF/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2928 -45 A1 2973  
2 A1 2868 -24 A1 2892  
3 A1 2864 -2 A1 2866  
4 A1 2850 -16 A1 2866  
5 A1 1481 1 A1 1480  
6 A1 1467 4 A1 1463  
7 A1 1460 10 A1 1450  
8 A1 1402 23 A1 1379  
9 A1 1350 4 A1 1346  
10 A1 1136 -8 A1 1144  
11 A1 1003 -33 A1 1036  
12 A1 847 -20 A1 867  
13 A1 381 -20 A1 401  
14 A1 173 -6 A1 179  
15 A2 2925 -42 A2 2967  
16 A2 2882 -26 A2 2908  
17 A2 1469 7 A2 1462  
18 A2 1305 -41 A2 1346  
19 A2 1243 -26 A2 1269  
20 A2 966 -27 A2 993  
21 A2 741 -25 A2 766  
22 A2 243 33 A2 210  
23 A2 102 -29 A2 131  
24 B1 2928 -37 B1 2965  
25 B1 2899 -31 B1 2930  
26 B1 2869 -61 B1 2930  
27 B1 1468 -1 B1 1469  
28 B1 1299 -4 B1 1303  
29 B1 1188 18 B1 1170  
30 B1 842 -16 B1 858  
31 B1 704 -23 B1 727  
32 B1 234 19 B1 215  
33 B1 110 22 B1 88  
34 B2 2927 -38 B2 2965  
35 B2 2866 -13 B2 2879  
36 B2 2856 -10 B2 2866  
37 B2 1475 -1 B2 1476  
38 B2 1460 4 B2 1456  
39 B2 1402 13 B2 1389  
40 B2 1394 15 B2 1379  
41 B2 1270 1 B2 1269  
42 B2 1037 -36 B2 1073  
43 B2 1010 -14 B2 1024  
44 B2 891 -19 B2 910  
45 B2 384 -22 B2 406  
The calculated vibrational frequencies were scaled by 0.9026

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.