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

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

B3PW91/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2928 19 A1 2909  
2 A1 1369 -12 A1 1381  
3 A1 718 -15 A1 733  
4 A2 230 32 A2 198  
5 E 2999 44 E 2955  
6 E 1416 -35 E 1451  
7 E 1043 44 E 999  
8 E 328 -7 E 335  
9 T1 2997 22 T1 2975  
10 T1 1410 -51 T1 1461  
11 T1 919 -13 T1 932  
12 T1 304 101 T1 203  
13 T2 3002 43 T2 2959  
14 T2 2920 44 T2 2876  
15 T2 1447 -28 T2 1475  
16 T2 1331 -41 T2 1372  
17 T2 1231 -25 T2 1256  
18 T2 910 -15 T2 925  
19 T2 413 -5 T2 418  
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.