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)

B3LYP/SDD

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' 3515 3379   -178 A'   3557  
2 A' 1003 964   -343 A'   1307  
3 A' 667 641   -539 A'   1180  
4 A' 588 565   -473 A'   1038  
5 A' 451 433   -278 A'   711  
6 A' 282 271   -298 A'   569  
7 A' 269 258   -290 A'   548  
8 A' 194 186   -219 A'   405  
9 A" 665 639   -603 A"   1242  
10 A" 282 271   -305 A"   576  
11 A" 201 193   -215 A"   408  
12 A" 85 82   -109 A"   191  
The calculated vibrational frequencies were scaled by 0.9613

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.