return to home page

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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

HF/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2935 -38 A1 2973  
2 A1 2873 -19 A1 2892  
3 A1 2867 1 A1 2866  
4 A1 2853 -13 A1 2866  
5 A1 1510 30 A1 1480  
6 A1 1495 32 A1 1463  
7 A1 1490 40 A1 1450  
8 A1 1425 46 A1 1379  
9 A1 1374 28 A1 1346  
10 A1 1154 10 A1 1144  
11 A1 1011 -25 A1 1036  
12 A1 859 -8 A1 867  
13 A1 387 -14 A1 401  
14 A1 177 -2 A1 179  
15 A2 2932 -35 A2 2967  
16 A2 2886 -22 A2 2908  
17 A2 1497 35 A2 1462  
18 A2 1320 -26 A2 1346  
19 A2 1266 -3 A2 1269  
20 A2 995 2 A2 993  
21 A2 767 1 A2 766  
22 A2 234 24 A2 210  
23 A2 100 -31 A2 131  
24 B1 2936 -29 B1 2965  
25 B1 2905 -25 B1 2930  
26 B1 2871 -59 B1 2930  
27 B1 1496 27 B1 1469  
28 B1 1317 14 B1 1303  
29 B1 1214 44 B1 1170  
30 B1 872 14 B1 858  
31 B1 726 -1 B1 727  
32 B1 226 11 B1 215  
33 B1 107 19 B1 88  
34 B2 2935 -30 B2 2965  
35 B2 2871 -8 B2 2879  
36 B2 2859 -7 B2 2866  
37 B2 1501 25 B2 1476  
38 B2 1490 34 B2 1456  
39 B2 1426 37 B2 1389  
40 B2 1391 12 B2 1379  
41 B2 1308 39 B2 1269  
42 B2 1059 -14 B2 1073  
43 B2 1023 -1 B2 1024  
44 B2 899 -11 B2 910  
45 B2 394 -12 B2 406  
The calculated vibrational frequencies were scaled by 0.9029

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.