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Compare vibrational frequencies in CCCBDB for BH3PH3 (borane phosphine)

MP2/LANL2DZ

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 2451 2361 -77 -40 A1 2528 2401 harmonic estimates
2 A1 2434 2344 -56 -19 A1 2490 2363  
3 A1 1129 1087 36 18 A1 1093 1069  
4 A1 1035 997 35 19 A1 1000 978  
5 A1 409 394 -171 -178 A1 580 572  
6 A2 187 180           
7 E 2561 2466 13 40 E 2548 2426  
8 E 2464 2373 -51 -35 E 2515 2408  
9 E 1165 1122 -3 -22 E 1168 1144  
10 E 1140 1098 10 -4 E 1130 1102  
11 E 876 844 21 18 E 855 826  
12 E 392 378 -60 -69 E 452 447  
The calculated vibrational frequencies were scaled by 0.9631

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.