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All results from a given calculation for BH3CO (Borane carbonyl)

using model chemistry: MP4/cc-pCVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/cc-pCVDZ
 hartrees
Energy at 0K-139.610374
Energy at 298.15K-139.612605
HF Energy-139.150853
Nuclear repulsion energy55.378152
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP4/cc-pCVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2481 2481        
2 A1 2045 2045        
3 A1 1102 1102        
4 A1 668 668        
5 E 2569 2569        
5 E 2569 2569        
6 E 1140 1140        
6 E 1140 1140        
7 E 833 833        
7 E 833 833        
8 E 295 295        
8 E 295 295        

Unscaled Zero Point Vibrational Energy (zpe) 7984.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7984.6 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP4/cc-pCVDZ
ABC
3.96691 0.27727 0.27727

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pCVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.384
C2 0.000 0.000 0.195
O3 0.000 0.000 1.346
H4 0.000 1.186 -1.672
H5 1.027 -0.593 -1.672
H6 -1.027 -0.593 -1.672

Atom - Atom Distances (Å)
  B1 C2 O3 H4 H5 H6
B11.57892.73001.22011.22011.2201
C21.57891.15112.21182.21182.2118
O32.73001.15113.24283.24283.2428
H41.22012.21183.24282.05342.0534
H51.22012.21183.24282.05342.0534
H61.22012.21183.24282.05342.0534

picture of Borane carbonyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 C2 O3 180.000 C2 B1 H4 103.668
C2 B1 H5 103.668 C2 B1 H6 103.668
H4 B1 H5 114.598 H4 B1 H6 114.598
H5 B1 H6 114.598
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability