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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

HF/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2926 -47 A1 2973  
2 A1 2871 -21 A1 2892  
3 A1 2864 -2 A1 2866  
4 A1 2853 -13 A1 2866  
5 A1 1484 4 A1 1480  
6 A1 1470 7 A1 1463  
7 A1 1463 13 A1 1450  
8 A1 1401 22 A1 1379  
9 A1 1344 -2 A1 1346  
10 A1 1129 -15 A1 1144  
11 A1 997 -39 A1 1036  
12 A1 841 -26 A1 867  
13 A1 377 -24 A1 401  
14 A1 171 -8 A1 179  
15 A2 2924 -43 A2 2967  
16 A2 2884 -24 A2 2908  
17 A2 1471 9 A2 1462  
18 A2 1301 -45 A2 1346  
19 A2 1238 -31 A2 1269  
20 A2 957 -36 A2 993  
21 A2 734 -32 A2 766  
22 A2 238 28 A2 210  
23 A2 99 -32 A2 131  
24 B1 2929 -36 B1 2965  
25 B1 2901 -29 B1 2930  
26 B1 2872 -58 B1 2930  
27 B1 1471 2 B1 1469  
28 B1 1293 -10 B1 1303  
29 B1 1182 12 B1 1170  
30 B1 835 -23 B1 858  
31 B1 698 -29 B1 727  
32 B1 229 14 B1 215  
33 B1 107 19 B1 88  
34 B2 2925 -40 B2 2965  
35 B2 2866 -13 B2 2879  
36 B2 2857 -9 B2 2866  
37 B2 1479 3 B2 1476  
38 B2 1463 7 B2 1456  
39 B2 1404 15 B2 1389  
40 B2 1391 12 B2 1379  
41 B2 1262 -7 B2 1269  
42 B2 1031 -42 B2 1073  
43 B2 1004 -20 B2 1024  
44 B2 885 -25 B2 910  
45 B2 378 -28 B2 406  
The calculated vibrational frequencies were scaled by 0.9034

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.