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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

BLYP/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3011 38 A1 2973  
2 A1 2944 52 A1 2892  
3 A1 2939 73 A1 2866  
4 A1 2920 54 A1 2866  
5 A1 1450 -30 A1 1480  
6 A1 1430 -33 A1 1463  
7 A1 1423 -27 A1 1450  
8 A1 1350 -29 A1 1379  
9 A1 1311 -35 A1 1346  
10 A1 1116 -28 A1 1144  
11 A1 1009 -27 A1 1036  
12 A1 841 -26 A1 867  
13 A1 385 -16 A1 401  
14 A1 174 -5 A1 179  
15 A2 3005 38 A2 2967  
16 A2 2959 51 A2 2908  
17 A2 1433 -29 A2 1462  
18 A2 1280 -66 A2 1346  
19 A2 1218 -51 A2 1269  
20 A2 957 -36 A2 993  
21 A2 739 -27 A2 766  
22 A2 231 21 A2 210  
23 A2 103 -28 A2 131  
24 B1 3006 41 B1 2965  
25 B1 2975 45 B1 2930  
26 B1 2940 10 B1 2930  
27 B1 1432 -37 B1 1469  
28 B1 1276 -27 B1 1303  
29 B1 1158 -12 B1 1170  
30 B1 837 -21 B1 858  
31 B1 704 -23 B1 727  
32 B1 225 10 B1 215  
33 B1 108 20 B1 88  
34 B2 3011 46 B2 2965  
35 B2 2943 64 B2 2879  
36 B2 2931 65 B2 2866  
37 B2 1441 -35 B2 1476  
38 B2 1424 -32 B2 1456  
39 B2 1350 -39 B2 1389  
40 B2 1334 -45 B2 1379  
41 B2 1237 -32 B2 1269  
42 B2 1036 -37 B2 1073  
43 B2 997 -27 B2 1024  
44 B2 892 -18 B2 910  
45 B2 386 -20 B2 406  
The calculated vibrational frequencies were scaled by 0.9981

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.