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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

B3PW91/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2988 15 A1 2973  
2 A1 2919 27 A1 2892  
3 A1 2913 47 A1 2866  
4 A1 2896 30 A1 2866  
5 A1 1467 -13 A1 1480  
6 A1 1452 -11 A1 1463  
7 A1 1439 -11 A1 1450  
8 A1 1369 -10 A1 1379  
9 A1 1321 -25 A1 1346  
10 A1 1125 -19 A1 1144  
11 A1 1023 -13 A1 1036  
12 A1 847 -20 A1 867  
13 A1 384 -17 A1 401  
14 A1 169 -10 A1 179  
15 A2 2983 16 A2 2967  
16 A2 2935 27 A2 2908  
17 A2 1457 -5 A2 1462  
18 A2 1295 -51 A2 1346  
19 A2 1227 -42 A2 1269  
20 A2 964 -29 A2 993  
21 A2 737 -29 A2 766  
22 A2 238 28 A2 210  
23 A2 107 -24 A2 131  
24 B1 2985 20 B1 2965  
25 B1 2952 22 B1 2930  
26 B1 2918 -12 B1 2930  
27 B1 1455 -14 B1 1469  
28 B1 1289 -14 B1 1303  
29 B1 1164 -6 B1 1170  
30 B1 838 -20 B1 858  
31 B1 704 -23 B1 727  
32 B1 230 15 B1 215  
33 B1 113 25 B1 88  
34 B2 2988 23 B2 2965  
35 B2 2918 39 B2 2879  
36 B2 2906 40 B2 2866  
37 B2 1461 -15 B2 1476  
38 B2 1442 -14 B2 1456  
39 B2 1366 -23 B2 1389  
40 B2 1359 -20 B2 1379  
41 B2 1246 -23 B2 1269  
42 B2 1049 -24 B2 1073  
43 B2 1009 -15 B2 1024  
44 B2 903 -7 B2 910  
45 B2 380 -26 B2 406  
The calculated vibrational frequencies were scaled by 0.9627

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.