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Compare vibrational frequencies in CCCBDB for BH3PH3 (borane phosphine)

MP2/CEP-121G*

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 2502 2384 -26 -17 A1 2528 2401 harmonic estimates
2 A1 2469 2353 -21 -10 A1 2490 2363  
3 A1 1133 1079 40 10 A1 1093 1069  
4 A1 1029 980 29 2 A1 1000 978  
5 A1 493 470 -87 -102 A1 580 572  
6 A2 232 221           
7 E 2606 2483 58 57 E 2548 2426  
8 E 2504 2386 -11 -22 E 2515 2408  
9 E 1173 1118 5 -26 E 1168 1144  
10 E 1141 1087 11 -15 E 1130 1102  
11 E 861 820 6 -6 E 855 826  
12 E 371 353 -81 -94 E 452 447  
The calculated vibrational frequencies were scaled by 0.9528

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.