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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

B1B95/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2994 21 A1 2973  
2 A1 2917 25 A1 2892  
3 A1 2910 44 A1 2866  
4 A1 2893 27 A1 2866  
5 A1 1464 -16 A1 1480  
6 A1 1449 -14 A1 1463  
7 A1 1438 -12 A1 1450  
8 A1 1368 -11 A1 1379  
9 A1 1313 -33 A1 1346  
10 A1 1120 -24 A1 1144  
11 A1 1023 -13 A1 1036  
12 A1 843 -24 A1 867  
13 A1 378 -23 A1 401  
14 A1 162 -17 A1 179  
15 A2 2988 21 A2 2967  
16 A2 2939 31 A2 2908  
17 A2 1451 -11 A2 1462  
18 A2 1278 -68 A2 1346  
19 A2 1215 -54 A2 1269  
20 A2 951 -42 A2 993  
21 A2 729 -37 A2 766  
22 A2 236 26 A2 210  
23 A2 107 -24 A2 131  
24 B1 2989 24 B1 2965  
25 B1 2954 24 B1 2930  
26 B1 2921 -9 B1 2930  
27 B1 1450 -19 B1 1469  
28 B1 1272 -31 B1 1303  
29 B1 1158 -12 B1 1170  
30 B1 827 -31 B1 858  
31 B1 700 -27 B1 727  
32 B1 229 14 B1 215  
33 B1 109 21 B1 88  
34 B2 2994 29 B2 2965  
35 B2 2916 37 B2 2879  
36 B2 2904 38 B2 2866  
37 B2 1458 -18 B2 1476  
38 B2 1440 -16 B2 1456  
39 B2 1364 -25 B2 1389  
40 B2 1357 -22 B2 1379  
41 B2 1232 -37 B2 1269  
42 B2 1048 -25 B2 1073  
43 B2 1006 -18 B2 1024  
44 B2 901 -9 B2 910  
45 B2 367 -39 B2 406  
The calculated vibrational frequencies were scaled by 0.9493

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.