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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

B3PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3101 128 A1 2973  
2 A1 2979 87 A1 2892  
3 A1 2968 102 A1 2866  
4 A1 2948 82 A1 2866  
5 A1 1509 29 A1 1480  
6 A1 1496 33 A1 1463  
7 A1 1479 29 A1 1450  
8 A1 1402 23 A1 1379  
9 A1 1334 -12 A1 1346  
10 A1 1116 -28 A1 1144  
11 A1 1017 -19 A1 1036  
12 A1 850 -17 A1 867  
13 A1 364 -37 A1 401  
14 A1 163 -16 A1 179  
15 A2 3102 135 A2 2967  
16 A2 3067 159 A2 2908  
17 A2 1497 35 A2 1462  
18 A2 1278 -68 A2 1346  
19 A2 1226 -43 A2 1269  
20 A2 963 -30 A2 993  
21 A2 735 -31 A2 766  
22 A2 208 -2 A2 210  
23 A2 99 -32 A2 131  
24 B1 3103 138 B1 2965  
25 B1 3078 148 B1 2930  
26 B1 3059 129 B1 2930  
27 B1 1497 28 B1 1469  
28 B1 1272 -31 B1 1303  
29 B1 1170 0 B1 1170  
30 B1 838 -20 B1 858  
31 B1 693 -34 B1 727  
32 B1 205 -10 B1 215  
33 B1 97 9 B1 88  
34 B2 3101 136 B2 2965  
35 B2 2974 95 B2 2879  
36 B2 2948 82 B2 2866  
37 B2 1506 30 B2 1476  
38 B2 1484 28 B2 1456  
39 B2 1400 11 B2 1389  
40 B2 1381 2 B2 1379  
41 B2 1247 -22 B2 1269  
42 B2 1039 -34 B2 1073  
43 B2 1013 -11 B2 1024  
44 B2 900 -10 B2 910  
45 B2 363 -43 B2 406  
The calculated vibrational frequencies were scaled by 0.885

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.