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

Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

mPW1PW91/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3106 12 A1 3094  
2 A1 3082 11 A1 3071  
3 A1 1967 107 A1 1860  
4 A1 1439 24 A1 1415  
5 A1 1282 11 A1 1271  
6 A1 1111 56 A1 1055  
7 A1 1053 43 A1 1010  
8 A1 971 -11 A1 982  
9 A1 593 -7 A1 600  
10 A2 940   A2    
11 A2 840   A2    
12 A2 576   A2    
13 A2 424   A2    
14 B1 890 52 B1 838  
15 B1 724 -13 B1 737  
16 B1 375 -13 B1 388  
17 B2 3102 16 B2 3086  
18 B2 3066 17 B2 3049  
19 B2 1437 -14 B2 1451  
20 B2 1382 -12 B2 1394  
21 B2 1214 -93 B2 1307  
22 B2 1067 -27 B2 1094  
23 B2 803 -46 B2 849  
24 B2 378 -94 B2 472  
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.