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Compare vibrational frequencies in CCCBDB for H3PO (Phosphine oxide)

B3PW91/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 A1 2578 2281   -78 A1   2359  
2 A1 1335 1182   -58 A1   1240  
3 A1 1011 894   -249 A1   1144  
4 E 2514 2225   -146 E   2372  
5 E 1233 1091   -23 E   1114  
6 E 668 591   -262 E   853  
The calculated vibrational frequencies were scaled by 0.885

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.