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)

mPW1PW91/6-31G

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' 3545 3355   -202 A'   3557  
2 A' 1098 1040   -267 A'   1307  
3 A' 790 747   -433 A'   1180  
4 A' 675 639   -399 A'   1038  
5 A' 514 487   -224 A'   711  
6 A' 314 297   -272 A'   569  
7 A' 301 285   -263 A'   548  
8 A' 209 198   -207 A'   405  
9 A" 787 745   -497 A"   1242  
10 A" 317 300   -276 A"   576  
11 A" 221 209   -199 A"   408  
12 A" 95i 90i   -281 A"   191  
The calculated vibrational frequencies were scaled by 0.9466

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.