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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3118 145 A1 2973  
2 A1 2996 104 A1 2892  
3 A1 2982 116 A1 2866  
4 A1 2969 103 A1 2866  
5 A1 1534 54 A1 1480  
6 A1 1521 58 A1 1463  
7 A1 1501 51 A1 1450  
8 A1 1418 39 A1 1379  
9 A1 1344 -2 A1 1346  
10 A1 1118 -26 A1 1144  
11 A1 1001 -35 A1 1036  
12 A1 849 -18 A1 867  
13 A1 364 -37 A1 401  
14 A1 165 -14 A1 179  
15 A2 3121 154 A2 2967  
16 A2 3082 174 A2 2908  
17 A2 1524 62 A2 1462  
18 A2 1293 -53 A2 1346  
19 A2 1241 -28 A2 1269  
20 A2 977 -16 A2 993  
21 A2 746 -20 A2 766  
22 A2 208 -2 A2 210  
23 A2 100 -31 A2 131  
24 B1 3121 156 B1 2965  
25 B1 3094 164 B1 2930  
26 B1 3072 142 B1 2930  
27 B1 1524 55 B1 1469  
28 B1 1287 -16 B1 1303  
29 B1 1182 12 B1 1170  
30 B1 850 -8 B1 858  
31 B1 703 -24 B1 727  
32 B1 205 -10 B1 215  
33 B1 97 9 B1 88  
34 B2 3118 153 B2 2965  
35 B2 2990 111 B2 2879  
36 B2 2969 103 B2 2866  
37 B2 1531 55 B2 1476  
38 B2 1508 52 B2 1456  
39 B2 1417 28 B2 1389  
40 B2 1381 2 B2 1379  
41 B2 1263 -6 B2 1269  
42 B2 1033 -40 B2 1073  
43 B2 1006 -18 B2 1024  
44 B2 892 -18 B2 910  
45 B2 366 -40 B2 406  
The calculated vibrational frequencies were scaled by 0.9252

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.