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)

TPSSh/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' 3507 3397   -338 A'   3735  
2 A' 3444 3336   -324 A'   3660  
3 A' 3221 3120   -481 A'   3601  
4 A' 1763 1708   92 A'   1616  
5 A' 1701 1648   49 A'   1599  
6 A' 569 551   240 A'   311  
7 A' 307 297   154 A'   143  
8 A' 208 202   99 A'   103  
9 A" 3574 3463   -282 A"   3745  
10 A" 897 869   346 A"   523  
11 A" 229 222   114 A"   108  
12 A" 85 82   -6 A"   88  
The calculated vibrational frequencies were scaled by 0.9688

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.