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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

B3PW91/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3005 32 A1 2973  
2 A1 2926 34 A1 2892  
3 A1 2924 58 A1 2866  
4 A1 2906 40 A1 2866  
5 A1 1432 -48 A1 1480  
6 A1 1416 -47 A1 1463  
7 A1 1409 -41 A1 1450  
8 A1 1342 -37 A1 1379  
9 A1 1300 -46 A1 1346  
10 A1 1117 -27 A1 1144  
11 A1 1029 -7 A1 1036  
12 A1 843 -24 A1 867  
13 A1 385 -16 A1 401  
14 A1 170 -9 A1 179  
15 A2 2998 31 A2 2967  
16 A2 2952 44 A2 2908  
17 A2 1418 -44 A2 1462  
18 A2 1269 -77 A2 1346  
19 A2 1206 -63 A2 1269  
20 A2 946 -47 A2 993  
21 A2 729 -37 A2 766  
22 A2 234 24 A2 210  
23 A2 104 -27 A2 131  
24 B1 3000 35 B1 2965  
25 B1 2967 37 B1 2930  
26 B1 2934 4 B1 2930  
27 B1 1417 -52 B1 1469  
28 B1 1265 -38 B1 1303  
29 B1 1148 -22 B1 1170  
30 B1 826 -32 B1 858  
31 B1 697 -30 B1 727  
32 B1 227 12 B1 215  
33 B1 109 21 B1 88  
34 B2 3005 40 B2 2965  
35 B2 2925 46 B2 2879  
36 B2 2917 51 B2 2866  
37 B2 1425 -51 B2 1476  
38 B2 1410 -46 B2 1456  
39 B2 1343 -46 B2 1389  
40 B2 1336 -43 B2 1379  
41 B2 1222 -47 B2 1269  
42 B2 1052 -21 B2 1073  
43 B2 1003 -21 B2 1024  
44 B2 901 -9 B2 910  
45 B2 379 -27 B2 406  
The calculated vibrational frequencies were scaled by 0.9646

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.