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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 2415 2357 -113 -44 A1 2528 2401 harmonic estimates
2 A1 2375 2318 -115 -45 A1 2490 2363  
3 A1 1128 1101 35 32 A1 1093 1069  
4 A1 1015 991 15 13 A1 1000 978  
5 A1 410 400 -170 -172 A1 580 572  
6 A2 195 190           
7 E 2524 2464 -24 38 E 2548 2426  
8 E 2415 2357 -100 -51 E 2515 2408  
9 E 1149 1121 -19 -23 E 1168 1144  
10 E 1114 1087 -16 -15 E 1130 1102  
11 E 864 844 9 18 E 855 826  
12 E 367 358 -85 -89 E 452 447  
The calculated vibrational frequencies were scaled by 0.976

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.