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

Compare vibrational frequencies in CCCBDB for C3H6O3 (1,3,5-Trioxane)

HF/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3091 71 A1 3020  
2 A1 2903 48 A1 2855  
3 A1 1508 31 A1 1477  
4 A1 1192 24 A1 1168  
5 A1 917 -53 A1 970  
6 A1 712 -37 A1 749  
7 A1 366 -110 A1 476  
8 A2 1372   A2    
9 A2 1214 -41 A2 1255  
10 A2 993   A2    
11 E 3085 65 E 3020  
12 E 2888 33 E 2855  
13 E 1493 16 E 1477  
14 E 1409 -3 E 1412  
15 E 1279 -30 E 1309  
16 E 1159 -9 E 1168  
17 E 1040 -28 E 1068  
18 E 882 -53 E 935  
19 E 489 -35 E 524  
20 E 232 -75 E 307  
The calculated vibrational frequencies were scaled by 0.9004

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.