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Compare vibrational frequencies in CCCBDB for BH3PH3 (borane phosphine)

wB97X-D/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 2476 2476 -52 75 A1 2528 2401 harmonic estimates
2 A1 2418 2418 -72 55 A1 2490 2363  
3 A1 1128 1128 35 59 A1 1093 1069  
4 A1 1001 1001 1 23 A1 1000 978  
5 A1 466 466 -114 -106 A1 580 572  
6 A2 188 188           
7 E 2568 2568 20 142 E 2548 2426  
8 E 2441 2441 -74 33 E 2515 2408  
9 E 1179 1179 11 35 E 1168 1144  
10 E 1135 1135 5 33 E 1130 1102  
11 E 871 871 16 45 E 855 826  
12 E 380 380 -72 -67 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.