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Compare vibrational frequencies in CCCBDB for BH3PH3 (borane phosphine)

CCD/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 2463 2363 -65 -38 A1 2528 2401 harmonic estimates
2 A1 2333 2238 -157 -125 A1 2490 2363  
3 A1 1138 1092 45 23 A1 1093 1069  
4 A1 1001 961 1 -17 A1 1000 978  
5 A1 395 379 -185 -193 A1 580 572  
6 A2 204 196           
7 E 2554 2450 6 24 E 2548 2426  
8 E 2355 2260 -160 -148 E 2515 2408  
9 E 1178 1130 10 -14 E 1168 1144  
10 E 1090 1046 -40 -56 E 1130 1102  
11 E 876 841 21 15 E 855 826  
12 E 374 359 -78 -88 E 452 447  
The calculated vibrational frequencies were scaled by 0.9595

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.