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

Compare vibrational frequencies in CCCBDB for CH3CCCH3 (2-Butyne)

mPW1PW91/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1' 2925 9 A1' 2916  
2 A1' 2287 47 A1' 2240  
3 A1' 1336 -44 A1' 1380  
4 A1' 710 -15 A1' 725  
5 A1" 25        
6 A2" 2926 -12 A2" 2938  
7 A2" 1338 -44 A2" 1382  
8 A2" 1146 -6 A2" 1152  
9 E' 3000 27 E' 2973  
10 E' 1396 -60 E' 1456  
11 E' 1003 -51 E' 1054  
12 E' 189 -24 E' 213  
13 E" 3001 35 E" 2966  
14 E" 1395 -53 E" 1448  
15 E" 973 -56 E" 1029  
16 E" 305 -66 E" 371  
The calculated vibrational frequencies were scaled by 0.9583

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.