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Compare vibrational frequencies in CCCBDB for BH3PH3 (borane phosphine)

HF/aug-cc-pVTZ

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 2606 2373 78 -28 A1 2528 2401 harmonic estimates
2 A1 2515 2290 25 -73 A1 2490 2363  
3 A1 1203 1095 110 26 A1 1093 1069  
4 A1 1108 1009 108 31 A1 1000 978  
5 A1 448 408 -132 -164 A1 580 572  
6 A2 224 204           
7 E 2615 2380 67 -46 E 2548 2426  
8 E 2569 2339 54 -69 E 2515 2408  
9 E 1253 1141 85 -3 E 1168 1144  
10 E 1226 1116 96 14 E 1130 1102  
11 E 906 824 51 -2 E 855 826  
12 E 408 371 -44 -76 E 452 447  
The calculated vibrational frequencies were scaled by 0.9104

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.