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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

B3LYPultrafine/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2979 6 A1 2973  
2 A1 2914 22 A1 2892  
3 A1 2902 36 A1 2866  
4 A1 2885 19 A1 2866  
5 A1 1479 -1 A1 1480  
6 A1 1463 -0 A1 1463  
7 A1 1451 1 A1 1450  
8 A1 1382 3 A1 1379  
9 A1 1330 -16 A1 1346  
10 A1 1124 -20 A1 1144  
11 A1 1008 -28 A1 1036  
12 A1 844 -23 A1 867  
13 A1 381 -20 A1 401  
14 A1 171 -8 A1 179  
15 A2 2974 7 A2 2967  
16 A2 2923 15 A2 2908  
17 A2 1466 4 A2 1462  
18 A2 1290 -56 A2 1346  
19 A2 1229 -40 A2 1269  
20 A2 961 -32 A2 993  
21 A2 740 -26 A2 766  
22 A2 243 33 A2 210  
23 A2 105 -26 A2 131  
24 B1 2976 11 B1 2965  
25 B1 2940 10 B1 2930  
26 B1 2906 -24 B1 2930  
27 B1 1465 -4 B1 1469  
28 B1 1285 -18 B1 1303  
29 B1 1172 2 B1 1170  
30 B1 838 -20 B1 858  
31 B1 708 -19 B1 727  
32 B1 236 21 B1 215  
33 B1 108 20 B1 88  
34 B2 2979 14 B2 2965  
35 B2 2912 33 B2 2879  
36 B2 2895 29 B2 2866  
37 B2 1472 -4 B2 1476  
38 B2 1453 -3 B2 1456  
39 B2 1379 -10 B2 1389  
40 B2 1364 -15 B2 1379  
41 B2 1253 -16 B2 1269  
42 B2 1037 -36 B2 1073  
43 B2 1005 -19 B2 1024  
44 B2 894 -16 B2 910  
45 B2 380 -26 B2 406  
The calculated vibrational frequencies were scaled by 0.958

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.