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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

MP2/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3018 45 A1 2973  
2 A1 2930 38 A1 2892  
3 A1 2927 61 A1 2866  
4 A1 2909 43 A1 2866  
5 A1 1456 -24 A1 1480  
6 A1 1442 -21 A1 1463  
7 A1 1428 -22 A1 1450  
8 A1 1353 -26 A1 1379  
9 A1 1302 -44 A1 1346  
10 A1 1118 -26 A1 1144  
11 A1 1021 -15 A1 1036  
12 A1 842 -25 A1 867  
13 A1 380 -21 A1 401  
14 A1 166 -13 A1 179  
15 A2 3017 50 A2 2967  
16 A2 2970 62 A2 2908  
17 A2 1447 -15 A2 1462  
18 A2 1272 -74 A2 1346  
19 A2 1212 -57 A2 1269  
20 A2 945 -48 A2 993  
21 A2 728 -38 A2 766  
22 A2 248 38 A2 210  
23 A2 104 -27 A2 131  
24 B1 3017 52 B1 2965  
25 B1 2982 52 B1 2930  
26 B1 2951 21 B1 2930  
27 B1 1446 -23 B1 1469  
28 B1 1268 -35 B1 1303  
29 B1 1156 -14 B1 1170  
30 B1 824 -34 B1 858  
31 B1 699 -28 B1 727  
32 B1 239 24 B1 215  
33 B1 110 22 B1 88  
34 B2 3018 53 B2 2965  
35 B2 2929 50 B2 2879  
36 B2 2923 57 B2 2866  
37 B2 1451 -25 B2 1476  
38 B2 1432 -24 B2 1456  
39 B2 1351 -38 B2 1389  
40 B2 1338 -41 B2 1379  
41 B2 1225 -44 B2 1269  
42 B2 1049 -24 B2 1073  
43 B2 1002 -22 B2 1024  
44 B2 899 -11 B2 910  
45 B2 373 -33 B2 406  
The calculated vibrational frequencies were scaled by 0.9445

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.