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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

B3LYP/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2982 9 A1 2973  
2 A1 2920 28 A1 2892  
3 A1 2912 46 A1 2866  
4 A1 2894 28 A1 2866  
5 A1 1466 -14 A1 1480  
6 A1 1450 -13 A1 1463  
7 A1 1440 -10 A1 1450  
8 A1 1368 -11 A1 1379  
9 A1 1325 -21 A1 1346  
10 A1 1122 -22 A1 1144  
11 A1 1007 -29 A1 1036  
12 A1 844 -23 A1 867  
13 A1 383 -18 A1 401  
14 A1 171 -8 A1 179  
15 A2 2977 10 A2 2967  
16 A2 2930 22 A2 2908  
17 A2 1451 -11 A2 1462  
18 A2 1291 -55 A2 1346  
19 A2 1227 -42 A2 1269  
20 A2 965 -28 A2 993  
21 A2 744 -22 A2 766  
22 A2 237 27 A2 210  
23 A2 108 -23 A2 131  
24 B1 2979 14 B1 2965  
25 B1 2947 17 B1 2930  
26 B1 2913 -17 B1 2930  
27 B1 1451 -18 B1 1469  
28 B1 1285 -18 B1 1303  
29 B1 1167 -3 B1 1170  
30 B1 842 -16 B1 858  
31 B1 712 -15 B1 727  
32 B1 229 14 B1 215  
33 B1 111 23 B1 88  
34 B2 2982 17 B2 2965  
35 B2 2918 39 B2 2879  
36 B2 2905 39 B2 2866  
37 B2 1458 -18 B2 1476  
38 B2 1442 -14 B2 1456  
39 B2 1367 -22 B2 1389  
40 B2 1354 -25 B2 1379  
41 B2 1252 -17 B2 1269  
42 B2 1038 -35 B2 1073  
43 B2 1003 -21 B2 1024  
44 B2 894 -16 B2 910  
45 B2 383 -23 B2 406  
The calculated vibrational frequencies were scaled by 0.9668

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.