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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

B3PW91/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2983 10 A1 2973  
2 A1 2913 21 A1 2892  
3 A1 2907 41 A1 2866  
4 A1 2889 23 A1 2866  
5 A1 1449 -31 A1 1480  
6 A1 1433 -30 A1 1463  
7 A1 1423 -27 A1 1450  
8 A1 1353 -26 A1 1379  
9 A1 1312 -34 A1 1346  
10 A1 1120 -24 A1 1144  
11 A1 1016 -20 A1 1036  
12 A1 842 -25 A1 867  
13 A1 382 -19 A1 401  
14 A1 166 -13 A1 179  
15 A2 2977 10 A2 2967  
16 A2 2929 21 A2 2908  
17 A2 1435 -27 A2 1462  
18 A2 1279 -67 A2 1346  
19 A2 1215 -54 A2 1269  
20 A2 954 -39 A2 993  
21 A2 733 -33 A2 766  
22 A2 233 23 A2 210  
23 A2 109 -22 A2 131  
24 B1 2978 13 B1 2965  
25 B1 2945 15 B1 2930  
26 B1 2910 -20 B1 2930  
27 B1 1434 -35 B1 1469  
28 B1 1273 -30 B1 1303  
29 B1 1157 -13 B1 1170  
30 B1 831 -27 B1 858  
31 B1 702 -25 B1 727  
32 B1 227 12 B1 215  
33 B1 110 22 B1 88  
34 B2 2982 17 B2 2965  
35 B2 2912 33 B2 2879  
36 B2 2900 34 B2 2866  
37 B2 1442 -34 B2 1476  
38 B2 1425 -31 B2 1456  
39 B2 1351 -38 B2 1389  
40 B2 1344 -35 B2 1379  
41 B2 1238 -31 B2 1269  
42 B2 1044 -29 B2 1073  
43 B2 1002 -22 B2 1024  
44 B2 897 -13 B2 910  
45 B2 375 -31 B2 406  
The calculated vibrational frequencies were scaled by 0.9616

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.