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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

B3LYP/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2984 11 A1 2973  
2 A1 2902 10 A1 2892  
3 A1 2898 32 A1 2866  
4 A1 2882 16 A1 2866  
5 A1 1499 19 A1 1480  
6 A1 1481 18 A1 1463  
7 A1 1473 23 A1 1450  
8 A1 1392 13 A1 1379  
9 A1 1337 -9 A1 1346  
10 A1 1132 -12 A1 1144  
11 A1 1019 -17 A1 1036  
12 A1 847 -20 A1 867  
13 A1 380 -21 A1 401  
14 A1 170 -9 A1 179  
15 A2 2981 14 A2 2967  
16 A2 2928 20 A2 2908  
17 A2 1482 20 A2 1462  
18 A2 1293 -53 A2 1346  
19 A2 1236 -33 A2 1269  
20 A2 973 -20 A2 993  
21 A2 754 -12 A2 766  
22 A2 227 17 A2 210  
23 A2 102 -29 A2 131  
24 B1 2985 20 B1 2965  
25 B1 2950 20 B1 2930  
26 B1 2911 -19 B1 2930  
27 B1 1481 12 B1 1469  
28 B1 1289 -14 B1 1303  
29 B1 1184 14 B1 1170  
30 B1 853 -5 B1 858  
31 B1 720 -7 B1 727  
32 B1 220 5 B1 215  
33 B1 106 18 B1 88  
34 B2 2984 19 B2 2965  
35 B2 2899 20 B2 2879  
36 B2 2890 24 B2 2866  
37 B2 1489 13 B2 1476  
38 B2 1475 19 B2 1456  
39 B2 1393 4 B2 1389  
40 B2 1358 -21 B2 1379  
41 B2 1269 0 B2 1269  
42 B2 1056 -17 B2 1073  
43 B2 1013 -11 B2 1024  
44 B2 899 -11 B2 910  
45 B2 380 -26 B2 406  
The calculated vibrational frequencies were scaled by 0.9745

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.