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Compare vibrational frequencies in CCCBDB for BH3PH3 (borane phosphine)

LSDA/cc-pV(T+d)Z

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 2421 2396 -107 -5 A1 2528 2401 harmonic estimates
2 A1 2391 2367 -99 4 A1 2490 2363  
3 A1 1026 1016 -67 -53 A1 1093 1069  
4 A1 962 952 -38 -26 A1 1000 978  
5 A1 621 615 41 43 A1 580 572  
6 A2 255 252           
7 E 2515 2490 -33 64 E 2548 2426  
8 E 2402 2378 -113 -30 E 2515 2408  
9 E 1083 1072 -85 -72 E 1168 1144  
10 E 1068 1057 -62 -45 E 1130 1102  
11 E 790 782 -65 -44 E 855 826  
12 E 365 361 -87 -86 E 452 447  
The calculated vibrational frequencies were scaled by 0.9899

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.