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Compare vibrational frequencies in CCCBDB for BH3PH3 (borane phosphine)

MP2/CEP-31G

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 2403 2322 -125 -79 A1 2528 2401 harmonic estimates
2 A1 2355 2276 -135 -87 A1 2490 2363  
3 A1 1111 1074 18 5 A1 1093 1069  
4 A1 1005 971 5 -7 A1 1000 978  
5 A1 394 381 -186 -191 A1 580 572  
6 A2 181 175           
7 E 2526 2441 -22 15 E 2548 2426  
8 E 2403 2322 -112 -86 E 2515 2408  
9 E 1152 1113 -16 -31 E 1168 1144  
10 E 1123 1085 -7 -17 E 1130 1102  
11 E 859 830 4 4 E 855 826  
12 E 365 353 -87 -94 E 452 447  
The calculated vibrational frequencies were scaled by 0.9663

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.