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Compare vibrational frequencies in CCCBDB for P2H4 (Diphosphine)

LSDA/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 2766 2477   181 A   2296  
2 A 2723 2438   157 A   2281  
3 A 1354 1212   163 A   1049  
4 A 1036 927   146 A   781  
5 A 822 736   83 A   653  
6 A 550 492   55 A   437  
7 A 97 87   -82 A   169  
8 B 2768 2479   183 B   2296  
9 B 2714 2431   150 B   2281  
10 B 1344 1204   151 B   1053  
11 B 950 851   -27 B   878  
12 B 786 704   68 B   636  
The calculated vibrational frequencies were scaled by 0.8955

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.