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Compare vibrational frequencies in CCCBDB for H2OH2O (water dimer)

B1B95/3-21G*

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' 3603 3441   -294 A'   3735  
2 A' 3532 3373   -287 A'   3660  
3 A' 3334 3184   -417 A'   3601  
4 A' 1754 1675   59 A'   1616  
5 A' 1687 1611   12 A'   1599  
6 A' 552 527   216 A'   311  
7 A' 290 277   134 A'   143  
8 A' 211 202   99 A'   103  
9 A" 3669 3504   -241 A"   3745  
10 A" 893 852   329 A"   523  
11 A" 228 218   110 A"   108  
12 A" 117 112   24 A"   88  
The calculated vibrational frequencies were scaled by 0.9549

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.