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

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

mPW1PW91/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2910 1 A1 2909  
2 A1 1408 27 A1 1381  
3 A1 702 -31 A1 733  
4 A2 262 64 A2 198  
5 E 2978 23 E 2955  
6 E 1481 30 E 1451  
7 E 1077 78 E 999  
8 E 330 -5 E 335  
9 T1 2977 2 T1 2975  
10 T1 1473 12 T1 1461  
11 T1 957 25 T1 932  
12 T1 317 114 T1 203  
13 T2 2982 23 T2 2959  
14 T2 2904 28 T2 2876  
15 T2 1508 33 T2 1475  
16 T2 1376 4 T2 1372  
17 T2 1249 -7 T2 1256  
18 T2 914 -11 T2 925  
19 T2 404 -14 T2 418  
The calculated vibrational frequencies were scaled by 0.9496

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.