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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

QCISD/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2995 22 A1 2973  
2 A1 2919 27 A1 2892  
3 A1 2914 48 A1 2866  
4 A1 2898 32 A1 2866  
5 A1 1473 -7 A1 1480  
6 A1 1458 -5 A1 1463  
7 A1 1452 2 A1 1450  
8 A1 1385 6 A1 1379  
9 A1 1333 -13 A1 1346  
10 A1 1130 -14 A1 1144  
11 A1 1023 -13 A1 1036  
12 A1 849 -18 A1 867  
13 A1 384 -17 A1 401  
14 A1 171 -8 A1 179  
15 A2 2992 25 A2 2967  
16 A2 2945 37 A2 2908  
17 A2 1460 -2 A2 1462  
18 A2 1281 -65 A2 1346  
19 A2 1230 -39 A2 1269  
20 A2 957 -36 A2 993  
21 A2 739 -27 A2 766  
22 A2 242 32 A2 210  
23 A2 97 -34 A2 131  
24 B1 2993 28 B1 2965  
25 B1 2959 29 B1 2930  
26 B1 2928 -2 B1 2930  
27 B1 1459 -10 B1 1469  
28 B1 1279 -24 B1 1303  
29 B1 1179 9 B1 1170  
30 B1 838 -20 B1 858  
31 B1 701 -26 B1 727  
32 B1 232 17 B1 215  
33 B1 108 20 B1 88  
34 B2 2995 30 B2 2965  
35 B2 2918 39 B2 2879  
36 B2 2908 42 B2 2866  
37 B2 1466 -10 B2 1476  
38 B2 1452 -4 B2 1456  
39 B2 1382 -7 B2 1389  
40 B2 1378 -1 B2 1379  
41 B2 1251 -18 B2 1269  
42 B2 1054 -19 B2 1073  
43 B2 1012 -12 B2 1024  
44 B2 902 -8 B2 910  
45 B2 382 -24 B2 406  
The calculated vibrational frequencies were scaled by 0.9454

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.