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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 2930 -43 A1 2973  
2 A1 2874 -18 A1 2892  
3 A1 2869 3 A1 2866  
4 A1 2855 -11 A1 2866  
5 A1 1490 10 A1 1480  
6 A1 1475 12 A1 1463  
7 A1 1469 19 A1 1450  
8 A1 1409 30 A1 1379  
9 A1 1354 8 A1 1346  
10 A1 1136 -8 A1 1144  
11 A1 1001 -35 A1 1036  
12 A1 847 -20 A1 867  
13 A1 380 -21 A1 401  
14 A1 173 -6 A1 179  
15 A2 2926 -41 A2 2967  
16 A2 2884 -24 A2 2908  
17 A2 1478 16 A2 1462  
18 A2 1308 -38 A2 1346  
19 A2 1246 -23 A2 1269  
20 A2 967 -26 A2 993  
21 A2 741 -25 A2 766  
22 A2 241 31 A2 210  
23 A2 102 -29 A2 131  
24 B1 2930 -35 B1 2965  
25 B1 2901 -29 B1 2930  
26 B1 2870 -60 B1 2930  
27 B1 1477 8 B1 1469  
28 B1 1301 -2 B1 1303  
29 B1 1189 19 B1 1170  
30 B1 843 -15 B1 858  
31 B1 704 -23 B1 727  
32 B1 232 17 B1 215  
33 B1 109 21 B1 88  
34 B2 2930 -35 B2 2965  
35 B2 2872 -7 B2 2879  
36 B2 2860 -6 B2 2866  
37 B2 1484 8 B2 1476  
38 B2 1468 12 B2 1456  
39 B2 1407 18 B2 1389  
40 B2 1400 21 B2 1379  
41 B2 1274 5 B2 1269  
42 B2 1037 -36 B2 1073  
43 B2 1010 -14 B2 1024  
44 B2 890 -20 B2 910  
45 B2 382 -24 B2 406  
The calculated vibrational frequencies were scaled by 0.8985

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.