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

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

HF/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3052 32 A1 3020  
2 A1 2891 36 A1 2855  
3 A1 1549 72 A1 1477  
4 A1 1198 30 A1 1168  
5 A1 940 -30 A1 970  
6 A1 711 -38 A1 749  
7 A1 379 -97 A1 476  
8 A2 1383   A2    
9 A2 1232 -23 A2 1255  
10 A2 998   A2    
11 E 3045 25 E 3020  
12 E 2874 19 E 2855  
13 E 1528 51 E 1477  
14 E 1434 22 E 1412  
15 E 1300 -9 E 1309  
16 E 1156 -12 E 1168  
17 E 1049 -19 E 1068  
18 E 896 -39 E 935  
19 E 496 -28 E 524  
20 E 244 -63 E 307  
The calculated vibrational frequencies were scaled by 0.9056

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.