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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

mPW1PW91/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3004 31 A1 2973  
2 A1 2923 31 A1 2892  
3 A1 2921 55 A1 2866  
4 A1 2903 37 A1 2866  
5 A1 1430 -50 A1 1480  
6 A1 1413 -50 A1 1463  
7 A1 1407 -43 A1 1450  
8 A1 1341 -38 A1 1379  
9 A1 1299 -47 A1 1346  
10 A1 1118 -26 A1 1144  
11 A1 1031 -5 A1 1036  
12 A1 843 -24 A1 867  
13 A1 385 -16 A1 401  
14 A1 170 -9 A1 179  
15 A2 2996 29 A2 2967  
16 A2 2951 43 A2 2908  
17 A2 1416 -46 A2 1462  
18 A2 1267 -79 A2 1346  
19 A2 1205 -64 A2 1269  
20 A2 944 -49 A2 993  
21 A2 727 -39 A2 766  
22 A2 234 24 A2 210  
23 A2 104 -27 A2 131  
24 B1 2998 33 B1 2965  
25 B1 2965 35 B1 2930  
26 B1 2931 1 B1 2930  
27 B1 1415 -54 B1 1469  
28 B1 1263 -40 B1 1303  
29 B1 1147 -23 B1 1170  
30 B1 824 -34 B1 858  
31 B1 695 -32 B1 727  
32 B1 227 12 B1 215  
33 B1 109 21 B1 88  
34 B2 3003 38 B2 2965  
35 B2 2921 42 B2 2879  
36 B2 2914 48 B2 2866  
37 B2 1422 -54 B2 1476  
38 B2 1407 -49 B2 1456  
39 B2 1345 -44 B2 1389  
40 B2 1334 -45 B2 1379  
41 B2 1220 -49 B2 1269  
42 B2 1054 -19 B2 1073  
43 B2 1004 -20 B2 1024  
44 B2 902 -8 B2 910  
45 B2 378 -28 B2 406  
The calculated vibrational frequencies were scaled by 0.9583

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.