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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

B2PLYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2990 17 A1 2973  
2 A1 2919 27 A1 2892  
3 A1 2910 44 A1 2866  
4 A1 2893 27 A1 2866  
5 A1 1485 5 A1 1480  
6 A1 1469 6 A1 1463  
7 A1 1459 9 A1 1450  
8 A1 1387 8 A1 1379  
9 A1 1333 -13 A1 1346  
10 A1 1129 -15 A1 1144  
11 A1 1016 -20 A1 1036  
12 A1 848 -19 A1 867  
13 A1 383 -18 A1 401  
14 A1 171 -8 A1 179  
15 A2 2986 19 A2 2967  
16 A2 2937 29 A2 2908  
17 A2 1472 10 A2 1462  
18 A2 1294 -52 A2 1346  
19 A2 1235 -34 A2 1269  
20 A2 965 -28 A2 993  
21 A2 742 -24 A2 766  
22 A2 243 33 A2 210  
23 A2 107 -24 A2 131  
24 B1 2988 23 B1 2965  
25 B1 2952 22 B1 2930  
26 B1 2920 -10 B1 2930  
27 B1 1471 2 B1 1469  
28 B1 1290 -13 B1 1303  
29 B1 1180 10 B1 1170  
30 B1 842 -16 B1 858  
31 B1 709 -18 B1 727  
32 B1 236 21 B1 215  
33 B1 112 24 B1 88  
34 B2 2990 25 B2 2965  
35 B2 2918 39 B2 2879  
36 B2 2904 38 B2 2866  
37 B2 1478 2 B2 1476  
38 B2 1461 5 B2 1456  
39 B2 1384 -5 B2 1389  
40 B2 1371 -8 B2 1379  
41 B2 1254 -15 B2 1269  
42 B2 1045 -28 B2 1073  
43 B2 1011 -13 B2 1024  
44 B2 900 -10 B2 910  
45 B2 380 -26 B2 406  
The calculated vibrational frequencies were scaled by 0.9492

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.