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 H2OH2O (water dimer)

B3LYP/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 A' 3770 3365   -370 A'   3735  
2 A' 3658 3265   -395 A'   3660  
3 A' 3507 3130   -471 A'   3601  
4 A' 2059 1838   222 A'   1616  
5 A' 1979 1766   167 A'   1599  
6 A' 629 561   250 A'   311  
7 A' 398 356   213 A'   143  
8 A' 336 300   197 A'   103  
9 A" 3881 3463   -282 A"   3745  
10 A" 941 840   317 A"   523  
11 A" 382 341   233 A"   108  
12 A" 115 103   15 A"   88  
The calculated vibrational frequencies were scaled by 0.8924

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.