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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

BLYP/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2999 26 A1 2973  
2 A1 2942 50 A1 2892  
3 A1 2931 65 A1 2866  
4 A1 2912 46 A1 2866  
5 A1 1492 12 A1 1480  
6 A1 1475 12 A1 1463  
7 A1 1460 10 A1 1450  
8 A1 1386 7 A1 1379  
9 A1 1337 -9 A1 1346  
10 A1 1127 -17 A1 1144  
11 A1 1003 -33 A1 1036  
12 A1 847 -20 A1 867  
13 A1 384 -17 A1 401  
14 A1 173 -6 A1 179  
15 A2 2995 28 A2 2967  
16 A2 2944 36 A2 2908  
17 A2 1479 17 A2 1462  
18 A2 1312 -34 A2 1346  
19 A2 1243 -26 A2 1269  
20 A2 980 -13 A2 993  
21 A2 752 -14 A2 766  
22 A2 238 28 A2 210  
23 A2 109 -22 A2 131  
24 B1 2998 33 B1 2965  
25 B1 2962 32 B1 2930  
26 B1 2927 -3 B1 2930  
27 B1 1478 9 B1 1469  
28 B1 1305 2 B1 1303  
29 B1 1178 8 B1 1170  
30 B1 853 -5 B1 858  
31 B1 717 -10 B1 727  
32 B1 230 15 B1 215  
33 B1 113 25 B1 88  
34 B2 2999 34 B2 2965  
35 B2 2941 62 B2 2879  
36 B2 2922 56 B2 2866  
37 B2 1484 8 B2 1476  
38 B2 1464 8 B2 1456  
39 B2 1386 -3 B2 1389  
40 B2 1358 -21 B2 1379  
41 B2 1267 -2 B2 1269  
42 B2 1037 -36 B2 1073  
43 B2 1006 -18 B2 1024  
44 B2 893 -17 B2 910  
45 B2 386 -20 B2 406  
The calculated vibrational frequencies were scaled by 0.9975

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.