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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

HF/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2922 -51 A1 2973  
2 A1 2867 -25 A1 2892  
3 A1 2863 -3 A1 2866  
4 A1 2849 -17 A1 2866  
5 A1 1481 1 A1 1480  
6 A1 1466 3 A1 1463  
7 A1 1460 10 A1 1450  
8 A1 1398 19 A1 1379  
9 A1 1350 4 A1 1346  
10 A1 1138 -6 A1 1144  
11 A1 1005 -31 A1 1036  
12 A1 849 -18 A1 867  
13 A1 382 -19 A1 401  
14 A1 174 -5 A1 179  
15 A2 2918 -49 A2 2967  
16 A2 2877 -31 A2 2908  
17 A2 1467 5 A2 1462  
18 A2 1307 -39 A2 1346  
19 A2 1245 -24 A2 1269  
20 A2 967 -26 A2 993  
21 A2 744 -22 A2 766  
22 A2 245 35 A2 210  
23 A2 101 -30 A2 131  
24 B1 2923 -42 B1 2965  
25 B1 2894 -36 B1 2930  
26 B1 2863 -67 B1 2930  
27 B1 1467 -2 B1 1469  
28 B1 1301 -2 B1 1303  
29 B1 1188 18 B1 1170  
30 B1 844 -14 B1 858  
31 B1 709 -18 B1 727  
32 B1 235 20 B1 215  
33 B1 110 22 B1 88  
34 B2 2921 -44 B2 2965  
35 B2 2865 -14 B2 2879  
36 B2 2855 -11 B2 2866  
37 B2 1474 -2 B2 1476  
38 B2 1459 3 B2 1456  
39 B2 1402 13 B2 1389  
40 B2 1390 11 B2 1379  
41 B2 1270 1 B2 1269  
42 B2 1039 -34 B2 1073  
43 B2 1011 -13 B2 1024  
44 B2 892 -18 B2 910  
45 B2 385 -21 B2 406  
The calculated vibrational frequencies were scaled by 0.9085

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.