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Compare vibrational frequencies in CCCBDB for C6H5CHO (benzaldehyde)

LSDA/STO-3G

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       -3099 A'   3099  
2       -3081 A'   3081  
3       -3081 A'   3081  
4       -3043 A'   3043  
5       -3034 A'   3034  
6       -2806 A'   2806  
7       -1728 A'   1728  
8       -1614 A'   1614  
9       -1603 A'   1603  
10       -1492 A'   1492  
11       -1460 A'   1460  
12       -1387 A'   1387  
13       -1314 A'   1314  
14       -1276 A'   1276  
15       -1202 A'   1202  
16       -1168 A'   1168  
17       -1158 A'   1158  
18       -1074 A'   1074  
19       -1026 A'   1026  
20       -996 A'   996  
21       -825 A'   825  
22       -649 A'   649  
23       -617 A'   617  
24       -437 A'   437  
25       -224 A'   224  
26       -1003 A"   1003  
27       -996 A"   996  
28       -978 A"   978  
29       -918 A"   918  
30       -852 A"   852  
31       -740 A"   740  
32       -688 A"   688  
33       -450 A"   450  
34       -400 A"   400  
35       -217 A"   217  
36       -111 A"   111  
The calculated vibrational frequencies were scaled by 0.8955

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.