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

Compare vibrational frequencies in CCCBDB for CH2CHCHO (Acrolein)

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3146 43 a' 3103  
2 A' 3063 35 a' 3028  
3 A' 3009 9 a' 3000  
4 A' 2864 64 a' 2800  
5 A' 1566 -158 a' 1724  
6 A' 1499 -126 a' 1625  
7 A' 1371 -49 a' 1420  
8 A' 1291 -69 a' 1360  
9 A' 1223 -52 a' 1275  
10 A' 1061 -97 a' 1158  
11 A' 846 -66 a' 912  
12 A' 489 -75 a' 564  
13 A' 276 -51 a' 327  
14 A" 988 -5 a" 993  
15 A" 875 -105 a" 980  
16 A" 853 -106 a" 959  
17 A" 539 -54 a" 593  
18 A" 129 -28 a" 157  
The calculated vibrational frequencies were scaled by 0.8719

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.