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Compare vibrational frequencies in CCCBDB for BH3PH3 (borane phosphine)

PBEPBEultrafine/aug-cc-pCVTZ

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 2406 2406 -122 5 A1 2528 2401 harmonic estimates
2 A1 2383 2383 -107 20 A1 2490 2363  
3 A1 1046 1046 -47 -23 A1 1093 1069  
4 A1 979 979 -21 1 A1 1000 978  
5 A1 564 564 -16 -8 A1 580 572  
6 A2 243 243           
7 E 2486 2486 -62 60 E 2548 2426  
8 E 2394 2394 -121 -14 E 2515 2408  
9 E 1103 1103 -65 -41 E 1168 1144  
10 E 1083 1083 -47 -19 E 1130 1102  
11 E 801 801 -54 -25 E 855 826  
12 E 368 368 -84 -79 E 452 447  
The calculated vibrational frequencies were scaled by 1

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.