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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

mPW1PW91/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2982 9 A1 2973  
2 A1 2911 19 A1 2892  
3 A1 2906 40 A1 2866  
4 A1 2889 23 A1 2866  
5 A1 1461 -19 A1 1480  
6 A1 1447 -16 A1 1463  
7 A1 1433 -17 A1 1450  
8 A1 1365 -14 A1 1379  
9 A1 1317 -29 A1 1346  
10 A1 1123 -21 A1 1144  
11 A1 1024 -12 A1 1036  
12 A1 846 -21 A1 867  
13 A1 384 -17 A1 401  
14 A1 169 -10 A1 179  
15 A2 2976 9 A2 2967  
16 A2 2928 20 A2 2908  
17 A2 1451 -11 A2 1462  
18 A2 1291 -55 A2 1346  
19 A2 1223 -46 A2 1269  
20 A2 959 -34 A2 993  
21 A2 734 -32 A2 766  
22 A2 238 28 A2 210  
23 A2 107 -24 A2 131  
24 B1 2978 13 B1 2965  
25 B1 2945 15 B1 2930  
26 B1 2911 -19 B1 2930  
27 B1 1450 -19 B1 1469  
28 B1 1285 -18 B1 1303  
29 B1 1160 -10 B1 1170  
30 B1 835 -23 B1 858  
31 B1 701 -26 B1 727  
32 B1 230 15 B1 215  
33 B1 113 25 B1 88  
34 B2 2981 16 B2 2965  
35 B2 2910 31 B2 2879  
36 B2 2899 33 B2 2866  
37 B2 1456 -20 B2 1476  
38 B2 1436 -20 B2 1456  
39 B2 1361 -28 B2 1389  
40 B2 1358 -21 B2 1379  
41 B2 1241 -28 B2 1269  
42 B2 1049 -24 B2 1073  
43 B2 1008 -16 B2 1024  
44 B2 902 -8 B2 910  
45 B2 379 -27 B2 406  
The calculated vibrational frequencies were scaled by 0.9544

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.