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Compare vibrational frequencies in CCCBDB for BH3PH3 (borane phosphine)

B1B95/aug-cc-pVDZ

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 2469 2365 -59 -36 A1 2528 2401 harmonic estimates
2 A1 2462 2358 -28 -5 A1 2490 2363  
3 A1 1078 1032 -15 -37 A1 1093 1069  
4 A1 995 954 -5 -24 A1 1000 978  
5 A1 552 529 -28 -43 A1 580 572  
6 A2 236 226           
7 E 2553 2445 5 19 E 2548 2426  
8 E 2485 2380 -30 -28 E 2515 2408  
9 E 1136 1088 -32 -56 E 1168 1144  
10 E 1115 1068 -15 -34 E 1130 1102  
11 E 821 786 -34 -40 E 855 826  
12 E 370 354 -82 -93 E 452 447  
The calculated vibrational frequencies were scaled by 0.9579

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.