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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3104 131 A1 2973  
2 A1 2983 91 A1 2892  
3 A1 2972 106 A1 2866  
4 A1 2954 88 A1 2866  
5 A1 1520 40 A1 1480  
6 A1 1507 44 A1 1463  
7 A1 1489 39 A1 1450  
8 A1 1411 32 A1 1379  
9 A1 1340 -6 A1 1346  
10 A1 1117 -27 A1 1144  
11 A1 1009 -27 A1 1036  
12 A1 850 -17 A1 867  
13 A1 364 -37 A1 401  
14 A1 164 -15 A1 179  
15 A2 3106 139 A2 2967  
16 A2 3071 163 A2 2908  
17 A2 1508 46 A2 1462  
18 A2 1284 -62 A2 1346  
19 A2 1232 -37 A2 1269  
20 A2 969 -24 A2 993  
21 A2 739 -27 A2 766  
22 A2 207 -3 A2 210  
23 A2 98 -33 A2 131  
24 B1 3106 141 B1 2965  
25 B1 3081 151 B1 2930  
26 B1 3062 132 B1 2930  
27 B1 1508 39 B1 1469  
28 B1 1278 -25 B1 1303  
29 B1 1176 6 B1 1170  
30 B1 843 -15 B1 858  
31 B1 697 -30 B1 727  
32 B1 204 -11 B1 215  
33 B1 97 9 B1 88  
34 B2 3104 139 B2 2965  
35 B2 2979 100 B2 2879  
36 B2 2954 88 B2 2866  
37 B2 1516 40 B2 1476  
38 B2 1494 38 B2 1456  
39 B2 1409 20 B2 1389  
40 B2 1385 6 B2 1379  
41 B2 1255 -14 B2 1269  
42 B2 1035 -38 B2 1073  
43 B2 1011 -13 B2 1024  
44 B2 896 -14 B2 910  
45 B2 365 -41 B2 406  
The calculated vibrational frequencies were scaled by 0.8924

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.