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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

HF/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3062 89 A1 2973  
2 A1 2944 52 A1 2892  
3 A1 2940 74 A1 2866  
4 A1 2912 46 A1 2866  
5 A1 1513 33 A1 1480  
6 A1 1503 40 A1 1463  
7 A1 1489 39 A1 1450  
8 A1 1425 46 A1 1379  
9 A1 1355 9 A1 1346  
10 A1 1122 -22 A1 1144  
11 A1 1016 -20 A1 1036  
12 A1 855 -12 A1 867  
13 A1 365 -36 A1 401  
14 A1 166 -13 A1 179  
15 A2 3063 96 A2 2967  
16 A2 3035 127 A2 2908  
17 A2 1501 39 A2 1462  
18 A2 1284 -62 A2 1346  
19 A2 1233 -36 A2 1269  
20 A2 966 -27 A2 993  
21 A2 736 -30 A2 766  
22 A2 210 -0 A2 210  
23 A2 96 -35 A2 131  
24 B1 3063 98 B1 2965  
25 B1 3043 113 B1 2930  
26 B1 3029 99 B1 2930  
27 B1 1501 32 B1 1469  
28 B1 1277 -26 B1 1303  
29 B1 1180 10 B1 1170  
30 B1 841 -17 B1 858  
31 B1 690 -37 B1 727  
32 B1 206 -9 B1 215  
33 B1 95 7 B1 88  
34 B2 3062 97 B2 2965  
35 B2 2943 64 B2 2879  
36 B2 2912 46 B2 2866  
37 B2 1510 34 B2 1476  
38 B2 1492 36 B2 1456  
39 B2 1434 45 B2 1389  
40 B2 1410 31 B2 1379  
41 B2 1261 -8 B2 1269  
42 B2 1041 -32 B2 1073  
43 B2 1019 -5 B2 1024  
44 B2 901 -9 B2 910  
45 B2 366 -40 B2 406  
The calculated vibrational frequencies were scaled by 0.8165

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.