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Compare vibrational frequencies in CCCBDB for BH3PH3 (borane phosphine)

MP3=FULL/aug-cc-pVTZ

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 2527 2527 -1 126 A1 2528 2401 harmonic estimates
2 A1 2499 2499 9 136 A1 2490 2363  
3 A1 1130 1130 37 61 A1 1093 1069  
4 A1 1028 1028 28 50 A1 1000 978  
5 A1 544 544 -36 -28 A1 580 572  
6 A2 253 253           
7 E 2589 2589 41 163 E 2548 2426  
8 E 2541 2541 26 133 E 2515 2408  
9 E 1201 1201 33 57 E 1168 1144  
10 E 1161 1161 31 59 E 1130 1102  
11 E 866 866 11 40 E 855 826  
12 E 366 366 -86 -81 E 452 447  
The calculated vibrational frequencies were scaled by 1

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.