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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 2988 15 A1 2973  
2 A1 2915 23 A1 2892  
3 A1 2909 43 A1 2866  
4 A1 2892 26 A1 2866  
5 A1 1449 -31 A1 1480  
6 A1 1434 -29 A1 1463  
7 A1 1424 -26 A1 1450  
8 A1 1355 -24 A1 1379  
9 A1 1311 -35 A1 1346  
10 A1 1120 -24 A1 1144  
11 A1 1022 -14 A1 1036  
12 A1 844 -23 A1 867  
13 A1 383 -18 A1 401  
14 A1 167 -12 A1 179  
15 A2 2982 15 A2 2967  
16 A2 2934 26 A2 2908  
17 A2 1436 -26 A2 1462  
18 A2 1280 -66 A2 1346  
19 A2 1215 -54 A2 1269  
20 A2 954 -39 A2 993  
21 A2 734 -32 A2 766  
22 A2 236 26 A2 210  
23 A2 106 -25 A2 131  
24 B1 2983 18 B1 2965  
25 B1 2950 20 B1 2930  
26 B1 2916 -14 B1 2930  
27 B1 1435 -34 B1 1469  
28 B1 1274 -29 B1 1303  
29 B1 1155 -15 B1 1170  
30 B1 831 -27 B1 858  
31 B1 703 -24 B1 727  
32 B1 228 13 B1 215  
33 B1 111 23 B1 88  
34 B2 2988 23 B2 2965  
35 B2 2914 35 B2 2879  
36 B2 2903 37 B2 2866  
37 B2 1442 -34 B2 1476  
38 B2 1426 -30 B2 1456  
39 B2 1351 -38 B2 1389  
40 B2 1350 -29 B2 1379  
41 B2 1235 -34 B2 1269  
42 B2 1049 -24 B2 1073  
43 B2 1005 -19 B2 1024  
44 B2 900 -10 B2 910  
45 B2 377 -29 B2 406  
The calculated vibrational frequencies were scaled by 0.9567

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.