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

PM3

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1 3022 2944   -76 A1   3020  
2 A1 2886 2811   -44 A1   2855  
3 A1 1339 1305   -172 A1   1477  
4 A1 1106 1077   -91 A1   1168  
5 A1 1054 1027   57 A1   970  
6 A1 649 632   -117 A1   749  
7 A1 372 362   -114 A1   476  
8 A2 1238 1206    A2      
9 A2 1079 1051   -204 A2   1255  
10 A2 957 932    A2      
11 E 3018 2939   -81 E   3020  
12 E 2888 2813   -42 E   2855  
13 E 1360 1325   -152 E   1477  
14 E 1329 1294   -118 E   1412  
15 E 1144 1114   -195 E   1309  
16 E 1073 1045   -123 E   1168  
17 E 937 912   -156 E   1068  
18 E 929 905   -30 E   935  
19 E 498 486   -38 E   524  
20 E 232 226   -81 E   307  
The calculated vibrational frequencies were scaled by 0.974

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.