return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for HClO4 (perchloric acid)

BLYP/3-21G*

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 A' 3208 3188   -369 A'   3557  
2 A' 1181 1173   -134 A'   1307  
3 A' 1068 1061   -119 A'   1180  
4 A' 875 869   -169 A'   1038  
5 A' 599 595   -116 A'   711  
6 A' 466 463   -106 A'   569  
7 A' 431 428   -120 A'   548  
8 A' 315 313   -92 A'   405  
9 A" 1096 1089   -153 A"   1242  
10 A" 469 466   -110 A"   576  
11 A" 324 322   -86 A"   408  
12 A" 12i 12i   -203 A"   191  
The calculated vibrational frequencies were scaled by 0.9935

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.