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Compare vibrational frequencies in CCCBDB for P2H4 (Diphosphine)

B1B95/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 2832 2500   204 A   2296  
2 A 2791 2464   183 A   2281  
3 A 1395 1231   182 A   1049  
4 A 1046 924   143 A   781  
5 A 839 741   88 A   653  
6 A 558 493   56 A   437  
7 A 124 109   -60 A   169  
8 B 2833 2502   206 B   2296  
9 B 2785 2459   178 B   2281  
10 B 1386 1224   171 B   1053  
11 B 973 859   -19 B   878  
12 B 800 706   70 B   636  
The calculated vibrational frequencies were scaled by 0.883

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.