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

Compare vibrational frequencies in CCCBDB for C3H3NO (Isoxazole)

PBEPBE/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3187 47 A' 3140  
2 A' 3163 35 A' 3128  
3 A' 3140 54 A' 3086  
4 A' 1532 -121 A' 1653  
5 A' 1411   A'   1560 questionabel
6 A' 1341 -91 A' 1432  
7 A' 1188 -185 A' 1373  
8 A' 1099 -118 A' 1217  
9 A' 1083 -45 A' 1128  
10 A' 1008 -81 A' 1089  
11 A' 894 -127 A' 1021  
12 A' 882 26 A' 856  
13 A' 828   A'   651 questionable
14 A" 855   A"   1033 questionable
15 A" 819 -70 A" 889  
16 A" 749 -15 A" 764  
17 A" 624 -8 A" 632  
18 A" 589 -6 A" 595  
The calculated vibrational frequencies were scaled by 0.9909

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.