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Compare vibrational frequencies in CCCBDB for BH3PH3 (borane phosphine)

B3LYP/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 2429 2352 -99 -49 A1 2528 2401 harmonic estimates
2 A1 2309 2236 -181 -127 A1 2490 2363  
3 A1 1079 1045 -14 -24 A1 1093 1069  
4 A1 979 948 -21 -30 A1 1000 978  
5 A1 385 373 -195 -199 A1 580 572  
6 A2 172 167           
7 E 2543 2463 -5 37 E 2548 2426  
8 E 2356 2281 -159 -127 E 2515 2408  
9 E 1127 1091 -41 -53 E 1168 1144  
10 E 1117 1081 -13 -21 E 1130 1102  
11 E 830 803 -25 -23 E 855 826  
12 E 349 338 -103 -109 E 452 447  
The calculated vibrational frequencies were scaled by 0.9684

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.