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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

QCISD/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2977 4 A1 2973  
2 A1 2904 12 A1 2892  
3 A1 2903 37 A1 2866  
4 A1 2886 20 A1 2866  
5 A1 1464 -16 A1 1480  
6 A1 1450 -13 A1 1463  
7 A1 1441 -9 A1 1450  
8 A1 1375 -4 A1 1379  
9 A1 1327 -19 A1 1346  
10 A1 1129 -15 A1 1144  
11 A1 1026 -10 A1 1036  
12 A1 850 -17 A1 867  
13 A1 384 -17 A1 401  
14 A1 169 -10 A1 179  
15 A2 2973 6 A2 2967  
16 A2 2930 22 A2 2908  
17 A2 1452 -10 A2 1462  
18 A2 1284 -62 A2 1346  
19 A2 1229 -40 A2 1269  
20 A2 956 -37 A2 993  
21 A2 740 -26 A2 766  
22 A2 240 30 A2 210  
23 A2 91 -40 A2 131  
24 B1 2975 10 B1 2965  
25 B1 2944 14 B1 2930  
26 B1 2913 -17 B1 2930  
27 B1 1451 -18 B1 1469  
28 B1 1282 -21 B1 1303  
29 B1 1175 5 B1 1170  
30 B1 838 -20 B1 858  
31 B1 704 -23 B1 727  
32 B1 230 15 B1 215  
33 B1 107 19 B1 88  
34 B2 2977 12 B2 2965  
35 B2 2903 24 B2 2879  
36 B2 2896 30 B2 2866  
37 B2 1458 -18 B2 1476  
38 B2 1442 -14 B2 1456  
39 B2 1377 -12 B2 1389  
40 B2 1369 -10 B2 1379  
41 B2 1243 -26 B2 1269  
42 B2 1055 -18 B2 1073  
43 B2 1012 -12 B2 1024  
44 B2 904 -6 B2 910  
45 B2 379 -27 B2 406  
The calculated vibrational frequencies were scaled by 0.9541

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.