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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 2983 10 A1 2973  
2 A1 2923 31 A1 2892  
3 A1 2915 49 A1 2866  
4 A1 2897 31 A1 2866  
5 A1 1479 -1 A1 1480  
6 A1 1463 0 A1 1463  
7 A1 1450 0 A1 1450  
8 A1 1380 1 A1 1379  
9 A1 1333 -13 A1 1346  
10 A1 1127 -17 A1 1144  
11 A1 1011 -25 A1 1036  
12 A1 847 -20 A1 867  
13 A1 384 -17 A1 401  
14 A1 172 -7 A1 179  
15 A2 2978 11 A2 2967  
16 A2 2930 22 A2 2908  
17 A2 1467 5 A2 1462  
18 A2 1304 -42 A2 1346  
19 A2 1236 -33 A2 1269  
20 A2 972 -21 A2 993  
21 A2 745 -21 A2 766  
22 A2 238 28 A2 210  
23 A2 107 -24 A2 131  
24 B1 2981 16 B1 2965  
25 B1 2947 17 B1 2930  
26 B1 2913 -17 B1 2930  
27 B1 1466 -3 B1 1469  
28 B1 1297 -6 B1 1303  
29 B1 1173 3 B1 1170  
30 B1 846 -12 B1 858  
31 B1 710 -17 B1 727  
32 B1 230 15 B1 215  
33 B1 113 25 B1 88  
34 B2 2982 17 B2 2965  
35 B2 2921 42 B2 2879  
36 B2 2907 41 B2 2866  
37 B2 1472 -4 B2 1476  
38 B2 1454 -2 B2 1456  
39 B2 1379 -10 B2 1389  
40 B2 1363 -16 B2 1379  
41 B2 1260 -9 B2 1269  
42 B2 1041 -32 B2 1073  
43 B2 1008 -16 B2 1024  
44 B2 897 -13 B2 910  
45 B2 384 -22 B2 406  
The calculated vibrational frequencies were scaled by 0.9663

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.