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Compare vibrational frequencies in CCCBDB for BH3PH3 (borane phosphine)

M06-2X/6-311G**

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 2508 2508 -20 107 A1 2528 2401 harmonic estimates
2 A1 2485 2485 -5 122 A1 2490 2363  
3 A1 1105 1105 12 36 A1 1093 1069  
4 A1 1027 1027 27 49 A1 1000 978  
5 A1 508 508 -72 -64 A1 580 572  
6 A2 238 238           
7 E 2585 2585 37 159 E 2548 2426  
8 E 2495 2495 -20 87 E 2515 2408  
9 E 1163 1163 -5 19 E 1168 1144  
10 E 1148 1148 18 46 E 1130 1102  
11 E 846 846 -9 20 E 855 826  
12 E 372 372 -80 -75 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.