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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

PBEPBE/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3028 55 A1 2973  
2 A1 2946 54 A1 2892  
3 A1 2942 76 A1 2866  
4 A1 2922 56 A1 2866  
5 A1 1429 -51 A1 1480  
6 A1 1412 -51 A1 1463  
7 A1 1403 -47 A1 1450  
8 A1 1333 -46 A1 1379  
9 A1 1293 -53 A1 1346  
10 A1 1116 -28 A1 1144  
11 A1 1032 -4 A1 1036  
12 A1 843 -24 A1 867  
13 A1 388 -13 A1 401  
14 A1 172 -7 A1 179  
15 A2 3020 53 A2 2967  
16 A2 2972 64 A2 2908  
17 A2 1415 -47 A2 1462  
18 A2 1266 -80 A2 1346  
19 A2 1203 -66 A2 1269  
20 A2 946 -47 A2 993  
21 A2 731 -35 A2 766  
22 A2 235 25 A2 210  
23 A2 108 -23 A2 131  
24 B1 3021 56 B1 2965  
25 B1 2987 57 B1 2930  
26 B1 2951 21 B1 2930  
27 B1 1414 -55 B1 1469  
28 B1 1262 -41 B1 1303  
29 B1 1145 -25 B1 1170  
30 B1 827 -31 B1 858  
31 B1 699 -28 B1 727  
32 B1 229 14 B1 215  
33 B1 110 22 B1 88  
34 B2 3028 63 B2 2965  
35 B2 2945 66 B2 2879  
36 B2 2935 69 B2 2866  
37 B2 1421 -55 B2 1476  
38 B2 1405 -51 B2 1456  
39 B2 1330 -59 B2 1389  
40 B2 1328 -51 B2 1379  
41 B2 1217 -52 B2 1269  
42 B2 1055 -18 B2 1073  
43 B2 1003 -21 B2 1024  
44 B2 903 -7 B2 910  
45 B2 382 -24 B2 406  
The calculated vibrational frequencies were scaled by 0.9939

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.