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

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

B1B95/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3005 -15 A1 3020  
2 A1 2821 -34 A1 2855  
3 A1 1409 -68 A1 1477  
4 A1 1108 -60 A1 1168  
5 A1 866 -104 A1 970  
6 A1 618 -131 A1 749  
7 A1 386 -90 A1 476  
8 A2 1244   A2    
9 A2 1132 -123 A2 1255  
10 A2 947   A2    
11 E 3002 -18 E 3020  
12 E 2820 -35 E 2855  
13 E 1411 -66 E 1477  
14 E 1330 -82 E 1412  
15 E 1205 -104 E 1309  
16 E 1054 -114 E 1168  
17 E 962 -106 E 1068  
18 E 870 -65 E 935  
19 E 448 -76 E 524  
20 E 253 -54 E 307  
The calculated vibrational frequencies were scaled by 0.883

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.