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

Compare vibrational frequencies in CCCBDB for C5H12 (Propane, 2,2-dimethyl-)

BLYP/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2950 41 A1 2909  
2 A1 1387 6 A1 1381  
3 A1 707 -26 A1 733  
4 A2 234 36 A2 198  
5 E 3006 51 E 2955  
6 E 1432 -19 E 1451  
7 E 1056 57 E 999  
8 E 335 0 E 335  
9 T1 3005 30 T1 2975  
10 T1 1429 -32 T1 1461  
11 T1 933 1 T1 932  
12 T1 309 106 T1 203  
13 T2 3011 52 T2 2959  
14 T2 2940 64 T2 2876  
15 T2 1464 -11 T2 1475  
16 T2 1344 -28 T2 1372  
17 T2 1224 -32 T2 1256  
18 T2 899 -26 T2 925  
19 T2 425 7 T2 418  
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.