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)

CISD/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' 3656 3442   -293 A'   3735  
2 A' 3569 3360   -300 A'   3660  
3 A' 3509 3303   -298 A'   3601  
4 A' 1807 1701   85 A'   1616  
5 A' 1743 1641   42 A'   1599  
6 A' 515 485   174 A'   311  
7 A' 269 253   110 A'   143  
8 A' 215 202   99 A'   103  
9 A" 3699 3482   -263 A"   3745  
10 A" 828 780   257 A"   523  
11 A" 221 208   100 A"   108  
12 A" 141 133   45 A"   88  
The calculated vibrational frequencies were scaled by 0.9413

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.