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 P2H4 (Diphosphine)

BLYP/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 2674 2474   178 A   2296  
2 A 2634 2437   156 A   2281  
3 A 1359 1257   208 A   1049  
4 A 1020 944   163 A   781  
5 A 818 757   104 A   653  
6 A 513 475   38 A   437  
7 A 136 126   -43 A   169  
8 B 2677 2476   180 B   2296  
9 B 2627 2430   149 B   2281  
10 B 1351 1250   197 B   1053  
11 B 941 871   -7 B   878  
12 B 775 717   81 B   636  
The calculated vibrational frequencies were scaled by 0.9252

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.