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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

B3LYP/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3008 35 A1 2973  
2 A1 2930 38 A1 2892  
3 A1 2926 60 A1 2866  
4 A1 2913 47 A1 2866  
5 A1 1475 -5 A1 1480  
6 A1 1461 -2 A1 1463  
7 A1 1452 2 A1 1450  
8 A1 1379 -0 A1 1379  
9 A1 1323 -23 A1 1346  
10 A1 1125 -19 A1 1144  
11 A1 1019 -17 A1 1036  
12 A1 843 -24 A1 867  
13 A1 378 -23 A1 401  
14 A1 167 -12 A1 179  
15 A2 3008 41 A2 2967  
16 A2 2961 53 A2 2908  
17 A2 1462 -0 A2 1462  
18 A2 1283 -63 A2 1346  
19 A2 1223 -46 A2 1269  
20 A2 964 -29 A2 993  
21 A2 740 -26 A2 766  
22 A2 222 12 A2 210  
23 A2 101 -30 A2 131  
24 B1 3014 49 B1 2965  
25 B1 2981 51 B1 2930  
26 B1 2940 10 B1 2930  
27 B1 1461 -8 B1 1469  
28 B1 1275 -28 B1 1303  
29 B1 1151 -19 B1 1170  
30 B1 836 -22 B1 858  
31 B1 705 -22 B1 727  
32 B1 216 1 B1 215  
33 B1 106 18 B1 88  
34 B2 3007 42 B2 2965  
35 B2 2927 48 B2 2879  
36 B2 2919 53 B2 2866  
37 B2 1469 -7 B2 1476  
38 B2 1455 -1 B2 1456  
39 B2 1379 -10 B2 1389  
40 B2 1351 -28 B2 1379  
41 B2 1256 -13 B2 1269  
42 B2 1054 -19 B2 1073  
43 B2 1007 -17 B2 1024  
44 B2 898 -12 B2 910  
45 B2 376 -30 B2 406  
The calculated vibrational frequencies were scaled by 0.9684

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.