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

using model chemistry: QCISD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD/6-31G**
 hartrees
Energy at 0K-139.569910
Energy at 298.15K 
HF Energy-139.142008
Nuclear repulsion energy55.837741
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 QCISD/6-31G**
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 2549 2399 7.02      
2 A1 2222 2092 281.32      
3 A1 1155 1087 27.33      
4 A1 661 622 22.04      
5 E 2635 2480 63.00      
5 E 2635 2480 63.00      
6 E 1183 1114 0.20      
6 E 1183 1114 0.20      
7 E 869 818 0.28      
7 E 869 818 0.28      
8 E 300 282 15.44      
8 E 300 282 15.44      

Unscaled Zero Point Vibrational Energy (zpe) 8279.2 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 7794.1 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 QCISD/6-31G**
ABC
4.08749 0.28084 0.28084

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -1.378
C2 0.000 0.000 0.196
O3 0.000 0.000 1.337
H4 0.000 1.168 -1.659
H5 1.011 -0.584 -1.659
H6 -1.011 -0.584 -1.659

Atom - Atom Distances (Å)
  B1 C2 O3 H4 H5 H6
B11.57382.71481.20111.20111.2011
C21.57381.14092.19142.19142.1914
O32.71481.14093.21483.21483.2148
H41.20112.19143.21482.02292.0229
H51.20112.19143.21482.02292.0229
H61.20112.19143.21482.02292.0229

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 103.500
C2 B1 H5 103.500 C2 B1 H6 103.500
H4 B1 H5 114.725 H4 B1 H6 114.725
H5 B1 H6 114.725
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability