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Compare vibrational frequencies in CCCBDB for BH3PH3 (borane phosphine)

TPSSh/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 2468 2388 -60 -13 A1 2528 2401 harmonic estimates
2 A1 2460 2379 -30 16 A1 2490 2363  
3 A1 1094 1058 1 -11 A1 1093 1069  
4 A1 1011 978 11 0 A1 1000 978  
5 A1 518 501 -62 -71 A1 580 572  
6 A2 234 226           
7 E 2541 2458 -7 32 E 2548 2426  
8 E 2481 2400 -34 -8 E 2515 2408  
9 E 1157 1119 -11 -25 E 1168 1144  
10 E 1130 1093 0 -9 E 1130 1102  
11 E 832 805 -23 -21 E 855 826  
12 E 364 352 -88 -95 E 452 447  
The calculated vibrational frequencies were scaled by 0.9673

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.