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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

B1B95/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2999 26 A1 2973  
2 A1 2915 23 A1 2892  
3 A1 2909 43 A1 2866  
4 A1 2892 26 A1 2866  
5 A1 1483 3 A1 1480  
6 A1 1469 6 A1 1463  
7 A1 1459 9 A1 1450  
8 A1 1386 7 A1 1379  
9 A1 1331 -15 A1 1346  
10 A1 1134 -10 A1 1144  
11 A1 1031 -5 A1 1036  
12 A1 852 -15 A1 867  
13 A1 384 -17 A1 401  
14 A1 166 -13 A1 179  
15 A2 2994 27 A2 2967  
16 A2 2941 33 A2 2908  
17 A2 1469 7 A2 1462  
18 A2 1286 -60 A2 1346  
19 A2 1233 -36 A2 1269  
20 A2 974 -19 A2 993  
21 A2 752 -14 A2 766  
22 A2 229 19 A2 210  
23 A2 106 -25 A2 131  
24 B1 2995 30 B1 2965  
25 B1 2959 29 B1 2930  
26 B1 2922 -8 B1 2930  
27 B1 1469 -0 B1 1469  
28 B1 1283 -20 B1 1303  
29 B1 1181 11 B1 1170  
30 B1 851 -7 B1 858  
31 B1 718 -9 B1 727  
32 B1 223 8 B1 215  
33 B1 106 18 B1 88  
34 B2 2999 34 B2 2965  
35 B2 2914 35 B2 2879  
36 B2 2903 37 B2 2866  
37 B2 1476 -0 B2 1476  
38 B2 1462 6 B2 1456  
39 B2 1387 -2 B2 1389  
40 B2 1349 -30 B2 1379  
41 B2 1264 -5 B2 1269  
42 B2 1064 -9 B2 1073  
43 B2 1017 -7 B2 1024  
44 B2 911 1 B2 910  
45 B2 376 -30 B2 406  
The calculated vibrational frequencies were scaled by 0.9537

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.