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	hartrees
Energy at 0K	-139.952837
Energy at 298.15K
HF Energy	-139.952837
Nuclear repulsion energy	56.397355

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	2386	2386	1.09	258.31	0.00	0.00
2	A₁	2134	2134	457.81	57.66	0.30	0.46
3	A₁	1051	1051	0.57	15.42	0.46	0.63
4	A₁	751	751	24.62	14.27	0.13	0.23
5	E	2450	2450	38.61	111.33	0.75	0.86
5	E	2450	2450	38.63	111.38	0.75	0.86
6	E	1077	1077	0.00	12.37	0.75	0.86
6	E	1077	1077	0.00	12.38	0.75	0.86
7	E	794	794	3.37	0.23	0.75	0.86
7	E	794	794	3.37	0.23	0.75	0.86
8	E	289	289	3.61	0.31	0.75	0.86
8	E	289	289	3.61	0.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.338
C2	0.000	0.000	0.182
O3	0.000	0.000	1.320
H4	0.000	1.173	-1.652
H5	1.016	-0.587	-1.652
H6	-1.016	-0.587	-1.652

	B1	C2	O3	H4	H5	H6
B1		1.5201	2.6581	1.2143	1.2143	1.2143
C2	1.5201		1.1380	2.1765	2.1765	2.1765
O3	2.6581	1.1380		3.1945	3.1945	3.1945
H4	1.2143	2.1765	3.1945		2.0321	2.0321
H5	1.2143	2.1765	3.1945	2.0321		2.0321
H6	1.2143	2.1765	3.1945	2.0321	2.0321

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.944
C2	B1	H5	104.944	C2	B1	H6	104.944
H4	B1	H5	113.594	H4	B1	H6	113.594
H5	B1	H6	113.594

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

using model chemistry: B97D3/cc-pVQZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	B	0.220
2	C	0.197
3	O	-0.121
4	H	-0.099
5	H	-0.099
6	H	-0.099

	x	y	z	Total
	0.000	0.000	1.220	1.220
CHELPG
AIM
ESP

<r²>	47.845
(<r²>)^1/2	6.917

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

using model chemistry: B97D3/cc-pVQZ

States and conformations

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