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Compare vibrational frequencies in CCCBDB for BH3PH3 (borane phosphine)

CISD/3-21G

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 2520 2372 -8 -29 A1 2528 2401 harmonic estimates
2 A1 2373 2234 -117 -129 A1 2490 2363  
3 A1 1149 1082 56 13 A1 1093 1069  
4 A1 1013 953 13 -25 A1 1000 978  
5 A1 356 335 -224 -237 A1 580 572  
6 A2 194 183           
7 E 2614 2460 66 34 E 2548 2426  
8 E 2376 2236 -139 -172 E 2515 2408  
9 E 1196 1126 28 -18 E 1168 1144  
10 E 1147 1079 17 -23 E 1130 1102  
11 E 887 835 32 9 E 855 826  
12 E 377 355 -75 -92 E 452 447  
The calculated vibrational frequencies were scaled by 0.9413

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.