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)

B1B95/cc-pVDZ

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' 3722 3577   20 A'   3557  
2 A' 1281 1231   -76 A'   1307  
3 A' 1165 1120   -60 A'   1180  
4 A' 1002 964   -74 A'   1038  
5 A' 710 683   -28 A'   711  
6 A' 525 505   -64 A'   569  
7 A' 510 490   -58 A'   548  
8 A' 371 356   -49 A'   405  
9 A" 1216 1169   -73 A"   1242  
10 A" 529 508   -68 A"   576  
11 A" 382 367   -41 A"   408  
12 A" 149 143   -48 A"   191  
The calculated vibrational frequencies were scaled by 0.9612

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.