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

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

mPW1PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2900 -9 A1 2909  
2 A1 1402 21 A1 1381  
3 A1 709 -24 A1 733  
4 A2 237 39 A2 198  
5 E 2977 22 E 2955  
6 E 1462 11 E 1451  
7 E 1064 65 E 999  
8 E 323 -12 E 335  
9 T1 2975 -0 T1 2975  
10 T1 1453 -8 T1 1461  
11 T1 944 12 T1 932  
12 T1 297 94 T1 203  
13 T2 2981 22 T2 2959  
14 T2 2893 17 T2 2876  
15 T2 1486 11 T2 1475  
16 T2 1369 -3 T2 1372  
17 T2 1250 -6 T2 1256  
18 T2 912 -13 T2 925  
19 T2 408 -10 T2 418  
The calculated vibrational frequencies were scaled by 0.9466

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.