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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

B3LYP/6-311+G(3df,2p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2977 4 A1 2973  
2 A1 2917 25 A1 2892  
3 A1 2907 41 A1 2866  
4 A1 2890 24 A1 2866  
5 A1 1467 -13 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 1123 -21 A1 1144  
11 A1 1005 -31 A1 1036  
12 A1 843 -24 A1 867  
13 A1 384 -17 A1 401  
14 A1 171 -8 A1 179  
15 A2 2972 5 A2 2967  
16 A2 2924 16 A2 2908  
17 A2 1452 -10 A2 1462  
18 A2 1290 -56 A2 1346  
19 A2 1226 -43 A2 1269  
20 A2 963 -30 A2 993  
21 A2 742 -24 A2 766  
22 A2 236 26 A2 210  
23 A2 109 -22 A2 131  
24 B1 2974 9 B1 2965  
25 B1 2941 11 B1 2930  
26 B1 2907 -23 B1 2930  
27 B1 1451 -18 B1 1469  
28 B1 1283 -20 B1 1303  
29 B1 1168 -2 B1 1170  
30 B1 840 -18 B1 858  
31 B1 709 -18 B1 727  
32 B1 229 14 B1 215  
33 B1 111 23 B1 88  
34 B2 2977 12 B2 2965  
35 B2 2916 37 B2 2879  
36 B2 2900 34 B2 2866  
37 B2 1458 -18 B2 1476  
38 B2 1442 -14 B2 1456  
39 B2 1368 -21 B2 1389  
40 B2 1349 -30 B2 1379  
41 B2 1253 -16 B2 1269  
42 B2 1036 -37 B2 1073  
43 B2 1002 -22 B2 1024  
44 B2 892 -18 B2 910  
45 B2 383 -23 B2 406  
The calculated vibrational frequencies were scaled by 0.967

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.