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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

B3LYP/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3000 27 A1 2973  
2 A1 2914 22 A1 2892  
3 A1 2912 46 A1 2866  
4 A1 2898 32 A1 2866  
5 A1 1477 -3 A1 1480  
6 A1 1463 -0 A1 1463  
7 A1 1455 5 A1 1450  
8 A1 1379 -0 A1 1379  
9 A1 1325 -21 A1 1346  
10 A1 1126 -18 A1 1144  
11 A1 1024 -12 A1 1036  
12 A1 846 -21 A1 867  
13 A1 380 -21 A1 401  
14 A1 169 -10 A1 179  
15 A2 2998 31 A2 2967  
16 A2 2947 39 A2 2908  
17 A2 1462 -0 A2 1462  
18 A2 1276 -70 A2 1346  
19 A2 1223 -46 A2 1269  
20 A2 964 -29 A2 993  
21 A2 748 -18 A2 766  
22 A2 223 13 A2 210  
23 A2 99 -32 A2 131  
24 B1 3001 36 B1 2965  
25 B1 2968 38 B1 2930  
26 B1 2930 0 B1 2930  
27 B1 1461 -8 B1 1469  
28 B1 1274 -29 B1 1303  
29 B1 1173 3 B1 1170  
30 B1 846 -12 B1 858  
31 B1 715 -12 B1 727  
32 B1 214 -1 B1 215  
33 B1 106 18 B1 88  
34 B2 2999 34 B2 2965  
35 B2 2912 33 B2 2879  
36 B2 2905 39 B2 2866  
37 B2 1469 -7 B2 1476  
38 B2 1457 1 B2 1456  
39 B2 1380 -9 B2 1389  
40 B2 1345 -34 B2 1379  
41 B2 1260 -9 B2 1269  
42 B2 1058 -15 B2 1073  
43 B2 1009 -15 B2 1024  
44 B2 900 -10 B2 910  
45 B2 379 -27 B2 406  
The calculated vibrational frequencies were scaled by 0.9613

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.