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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 2990 17 A1 2973  
2 A1 2918 26 A1 2892  
3 A1 2912 46 A1 2866  
4 A1 2895 29 A1 2866  
5 A1 1452 -28 A1 1480  
6 A1 1437 -26 A1 1463  
7 A1 1427 -23 A1 1450  
8 A1 1356 -23 A1 1379  
9 A1 1312 -34 A1 1346  
10 A1 1120 -24 A1 1144  
11 A1 1020 -16 A1 1036  
12 A1 844 -23 A1 867  
13 A1 383 -18 A1 401  
14 A1 168 -11 A1 179  
15 A2 2984 17 A2 2967  
16 A2 2936 28 A2 2908  
17 A2 1439 -23 A2 1462  
18 A2 1281 -65 A2 1346  
19 A2 1216 -53 A2 1269  
20 A2 956 -37 A2 993  
21 A2 736 -30 A2 766  
22 A2 236 26 A2 210  
23 A2 107 -24 A2 131  
24 B1 2986 21 B1 2965  
25 B1 2952 22 B1 2930  
26 B1 2918 -12 B1 2930  
27 B1 1438 -31 B1 1469  
28 B1 1275 -28 B1 1303  
29 B1 1157 -13 B1 1170  
30 B1 834 -24 B1 858  
31 B1 705 -22 B1 727  
32 B1 228 13 B1 215  
33 B1 111 23 B1 88  
34 B2 2990 25 B2 2965  
35 B2 2917 38 B2 2879  
36 B2 2905 39 B2 2866  
37 B2 1445 -31 B2 1476  
38 B2 1429 -27 B2 1456  
39 B2 1353 -36 B2 1389  
40 B2 1349 -30 B2 1379  
41 B2 1237 -32 B2 1269  
42 B2 1046 -27 B2 1073  
43 B2 1004 -20 B2 1024  
44 B2 899 -11 B2 910  
45 B2 377 -29 B2 406  
The calculated vibrational frequencies were scaled by 0.9631

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.