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Compare vibrational frequencies in CCCBDB for BH3PH3 (borane phosphine)

QCISD(TQ)/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 2497 2497 -31 96 A1 2528 2401 harmonic estimates
2 A1 2468 2468 -22 105 A1 2490 2363  
3 A1 1108 1108 15 39 A1 1093 1069  
4 A1 1025 1025 25 47 A1 1000 978  
5 A1 510 510 -70 -62 A1 580 572  
6 A2 232 232           
7 E 2556 2556 8 130 E 2548 2426  
8 E 2510 2510 -5 102 E 2515 2408  
9 E 1162 1162 -6 18 E 1168 1144  
10 E 1140 1140 10 38 E 1130 1102  
11 E 839 839 -16 13 E 855 826  
12 E 371 371 -81 -76 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.