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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

MP3/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2980 7 A1 2973  
2 A1 2905 13 A1 2892  
3 A1 2899 33 A1 2866  
4 A1 2883 17 A1 2866  
5 A1 1479 -1 A1 1480  
6 A1 1463 -0 A1 1463  
7 A1 1457 7 A1 1450  
8 A1 1386 7 A1 1379  
9 A1 1331 -15 A1 1346  
10 A1 1130 -14 A1 1144  
11 A1 1027 -9 A1 1036  
12 A1 850 -17 A1 867  
13 A1 385 -16 A1 401  
14 A1 173 -6 A1 179  
15 A2 2977 10 A2 2967  
16 A2 2929 21 A2 2908  
17 A2 1465 3 A2 1462  
18 A2 1287 -59 A2 1346  
19 A2 1232 -37 A2 1269  
20 A2 961 -32 A2 993  
21 A2 739 -27 A2 766  
22 A2 244 34 A2 210  
23 A2 103 -28 A2 131  
24 B1 2978 13 B1 2965  
25 B1 2943 13 B1 2930  
26 B1 2912 -18 B1 2930  
27 B1 1464 -5 B1 1469  
28 B1 1284 -19 B1 1303  
29 B1 1182 12 B1 1170  
30 B1 840 -18 B1 858  
31 B1 701 -26 B1 727  
32 B1 236 21 B1 215  
33 B1 109 21 B1 88  
34 B2 2980 15 B2 2965  
35 B2 2905 26 B2 2879  
36 B2 2894 28 B2 2866  
37 B2 1471 -5 B2 1476  
38 B2 1457 1 B2 1456  
39 B2 1384 -5 B2 1389  
40 B2 1378 -1 B2 1379  
41 B2 1248 -21 B2 1269  
42 B2 1054 -19 B2 1073  
43 B2 1014 -10 B2 1024  
44 B2 905 -5 B2 910  
45 B2 383 -23 B2 406  
The calculated vibrational frequencies were scaled by 0.9386

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.