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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

HF/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2935 -38 A1 2973  
2 A1 2888 -4 A1 2892  
3 A1 2883 17 A1 2866  
4 A1 2874 8 A1 2866  
5 A1 1515 35 A1 1480  
6 A1 1504 41 A1 1463  
7 A1 1492 42 A1 1450  
8 A1 1420 41 A1 1379  
9 A1 1360 14 A1 1346  
10 A1 1141 -3 A1 1144  
11 A1 962 -74 A1 1036  
12 A1 843 -24 A1 867  
13 A1 380 -21 A1 401  
14 A1 175 -4 A1 179  
15 A2 2936 -31 A2 2967  
16 A2 2904 -4 A2 2908  
17 A2 1511 49 A2 1462  
18 A2 1329 -17 A2 1346  
19 A2 1267 -2 A2 1269  
20 A2 1003 10 A2 993  
21 A2 760 -6 A2 766  
22 A2 238 28 A2 210  
23 A2 105 -26 A2 131  
24 B1 2943 -22 B1 2965  
25 B1 2919 -11 B1 2930  
26 B1 2892 -38 B1 2930  
27 B1 1510 41 B1 1469  
28 B1 1324 21 B1 1303  
29 B1 1199 29 B1 1170  
30 B1 870 12 B1 858  
31 B1 717 -10 B1 727  
32 B1 231 16 B1 215  
33 B1 108 20 B1 88  
34 B2 2934 -31 B2 2965  
35 B2 2882 3 B2 2879  
36 B2 2879 13 B2 2866  
37 B2 1511 35 B2 1476  
38 B2 1494 38 B2 1456  
39 B2 1422 33 B2 1389  
40 B2 1370 -9 B2 1379  
41 B2 1302 33 B2 1269  
42 B2 1043 -30 B2 1073  
43 B2 984 -40 B2 1024  
44 B2 864 -46 B2 910  
45 B2 391 -15 B2 406  
The calculated vibrational frequencies were scaled by 0.9026

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.