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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

B3LYP/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2989 16 A1 2973  
2 A1 2922 30 A1 2892  
3 A1 2914 48 A1 2866  
4 A1 2897 31 A1 2866  
5 A1 1463 -17 A1 1480  
6 A1 1448 -15 A1 1463  
7 A1 1439 -11 A1 1450  
8 A1 1368 -11 A1 1379  
9 A1 1321 -25 A1 1346  
10 A1 1119 -25 A1 1144  
11 A1 1007 -29 A1 1036  
12 A1 842 -25 A1 867  
13 A1 383 -18 A1 401  
14 A1 171 -8 A1 179  
15 A2 2984 17 A2 2967  
16 A2 2936 28 A2 2908  
17 A2 1451 -11 A2 1462  
18 A2 1285 -61 A2 1346  
19 A2 1222 -47 A2 1269  
20 A2 960 -33 A2 993  
21 A2 741 -25 A2 766  
22 A2 239 29 A2 210  
23 A2 109 -22 A2 131  
24 B1 2986 21 B1 2965  
25 B1 2952 22 B1 2930  
26 B1 2919 -11 B1 2930  
27 B1 1450 -19 B1 1469  
28 B1 1279 -24 B1 1303  
29 B1 1165 -5 B1 1170  
30 B1 839 -19 B1 858  
31 B1 709 -18 B1 727  
32 B1 231 16 B1 215  
33 B1 113 25 B1 88  
34 B2 2989 24 B2 2965  
35 B2 2920 41 B2 2879  
36 B2 2906 40 B2 2866  
37 B2 1456 -20 B2 1476  
38 B2 1440 -16 B2 1456  
39 B2 1366 -23 B2 1389  
40 B2 1354 -25 B2 1379  
41 B2 1247 -22 B2 1269  
42 B2 1037 -36 B2 1073  
43 B2 1001 -23 B2 1024  
44 B2 892 -18 B2 910  
45 B2 382 -24 B2 406  
The calculated vibrational frequencies were scaled by 0.9642

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.