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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

mPW1PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2984 11 A1 2973  
2 A1 2900 8 A1 2892  
3 A1 2893 27 A1 2866  
4 A1 2877 11 A1 2866  
5 A1 1480 0 A1 1480  
6 A1 1466 3 A1 1463  
7 A1 1457 7 A1 1450  
8 A1 1385 6 A1 1379  
9 A1 1334 -12 A1 1346  
10 A1 1134 -10 A1 1144  
11 A1 1028 -8 A1 1036  
12 A1 852 -15 A1 867  
13 A1 386 -15 A1 401  
14 A1 171 -8 A1 179  
15 A2 2979 12 A2 2967  
16 A2 2925 17 A2 2908  
17 A2 1468 6 A2 1462  
18 A2 1289 -57 A2 1346  
19 A2 1234 -35 A2 1269  
20 A2 975 -18 A2 993  
21 A2 753 -13 A2 766  
22 A2 231 21 A2 210  
23 A2 105 -26 A2 131  
24 B1 2981 16 B1 2965  
25 B1 2943 13 B1 2930  
26 B1 2907 -23 B1 2930  
27 B1 1467 -2 B1 1469  
28 B1 1287 -16 B1 1303  
29 B1 1181 11 B1 1170  
30 B1 854 -4 B1 858  
31 B1 717 -10 B1 727  
32 B1 224 9 B1 215  
33 B1 110 22 B1 88  
34 B2 2983 18 B2 2965  
35 B2 2899 20 B2 2879  
36 B2 2887 21 B2 2866  
37 B2 1472 -4 B2 1476  
38 B2 1459 3 B2 1456  
39 B2 1386 -3 B2 1389  
40 B2 1349 -30 B2 1379  
41 B2 1268 -1 B2 1269  
42 B2 1061 -12 B2 1073  
43 B2 1016 -8 B2 1024  
44 B2 909 -1 B2 910  
45 B2 383 -23 B2 406  
The calculated vibrational frequencies were scaled by 0.9466

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.