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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

QCISD/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2995 22 A1 2973  
2 A1 2917 25 A1 2892  
3 A1 2912 46 A1 2866  
4 A1 2896 30 A1 2866  
5 A1 1479 -1 A1 1480  
6 A1 1464 1 A1 1463  
7 A1 1455 5 A1 1450  
8 A1 1387 8 A1 1379  
9 A1 1334 -12 A1 1346  
10 A1 1130 -14 A1 1144  
11 A1 1023 -13 A1 1036  
12 A1 849 -18 A1 867  
13 A1 383 -18 A1 401  
14 A1 171 -8 A1 179  
15 A2 2991 24 A2 2967  
16 A2 2943 35 A2 2908  
17 A2 1467 5 A2 1462  
18 A2 1290 -56 A2 1346  
19 A2 1234 -35 A2 1269  
20 A2 959 -34 A2 993  
21 A2 737 -29 A2 766  
22 A2 245 35 A2 210  
23 A2 101 -30 A2 131  
24 B1 2992 27 B1 2965  
25 B1 2957 27 B1 2930  
26 B1 2927 -3 B1 2930  
27 B1 1467 -2 B1 1469  
28 B1 1286 -17 B1 1303  
29 B1 1181 11 B1 1170  
30 B1 838 -20 B1 858  
31 B1 700 -27 B1 727  
32 B1 236 21 B1 215  
33 B1 108 20 B1 88  
34 B2 2995 30 B2 2965  
35 B2 2917 38 B2 2879  
36 B2 2906 40 B2 2866  
37 B2 1473 -3 B2 1476  
38 B2 1456 0 B2 1456  
39 B2 1384 -5 B2 1389  
40 B2 1379 -0 B2 1379  
41 B2 1251 -18 B2 1269  
42 B2 1052 -21 B2 1073  
43 B2 1013 -11 B2 1024  
44 B2 903 -7 B2 910  
45 B2 381 -25 B2 406  
The calculated vibrational frequencies were scaled by 0.9414

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.