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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

MP2/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3005 32 A1 2973  
2 A1 2916 24 A1 2892  
3 A1 2913 47 A1 2866  
4 A1 2898 32 A1 2866  
5 A1 1476 -4 A1 1480  
6 A1 1460 -3 A1 1463  
7 A1 1452 2 A1 1450  
8 A1 1379 -0 A1 1379  
9 A1 1322 -24 A1 1346  
10 A1 1125 -19 A1 1144  
11 A1 1023 -13 A1 1036  
12 A1 845 -22 A1 867  
13 A1 382 -19 A1 401  
14 A1 169 -10 A1 179  
15 A2 3003 36 A2 2967  
16 A2 2960 52 A2 2908  
17 A2 1466 4 A2 1462  
18 A2 1284 -62 A2 1346  
19 A2 1225 -44 A2 1269  
20 A2 950 -43 A2 993  
21 A2 730 -36 A2 766  
22 A2 240 30 A2 210  
23 A2 92 -39 A2 131  
24 B1 3005 40 B1 2965  
25 B1 2974 44 B1 2930  
26 B1 2942 12 B1 2930  
27 B1 1465 -4 B1 1469  
28 B1 1280 -23 B1 1303  
29 B1 1175 5 B1 1170  
30 B1 831 -27 B1 858  
31 B1 688 -39 B1 727  
32 B1 230 15 B1 215  
33 B1 109 21 B1 88  
34 B2 3005 40 B2 2965  
35 B2 2912 33 B2 2879  
36 B2 2910 44 B2 2866  
37 B2 1469 -7 B2 1476  
38 B2 1452 -4 B2 1456  
39 B2 1376 -13 B2 1389  
40 B2 1365 -14 B2 1379  
41 B2 1237 -32 B2 1269  
42 B2 1052 -21 B2 1073  
43 B2 1006 -18 B2 1024  
44 B2 897 -13 B2 910  
45 B2 379 -27 B2 406  
The calculated vibrational frequencies were scaled by 0.9528

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.