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Compare vibrational frequencies in CCCBDB for BH3PH3 (borane phosphine)

MP3=FULL/6-31G

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 2489 2489 -39 88 A1 2528 2401 harmonic estimates
2 A1 2365 2365 -125 2 A1 2490 2363  
3 A1 1150 1150 57 81 A1 1093 1069  
4 A1 1012 1012 12 34 A1 1000 978  
5 A1 402 402 -178 -170 A1 580 572  
6 A2 210 210           
7 E 2579 2579 31 153 E 2548 2426  
8 E 2388 2388 -127 -20 E 2515 2408  
9 E 1189 1189 21 45 E 1168 1144  
10 E 1102 1102 -28 -0 E 1130 1102  
11 E 884 884 29 58 E 855 826  
12 E 377 377 -75 -70 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.