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	hartrees
Energy at 0K	-139.924535
Energy at 298.15K	-139.926782
HF Energy	-139.924535
Nuclear repulsion energy	56.404302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2461	2461	0.80
2	A₁	2221	2221	489.67
3	A₁	1067	1067	0.49
4	A₁	774	774	26.68
5	E	2547	2547	40.29
5	E	2547	2547	40.29
6	E	1087	1087	0.19
6	E	1087	1087	0.19
7	E	801	801	5.28
7	E	801	801	5.28
8	E	299	299	5.17
8	E	299	299	5.17

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.340
C2	0.000	0.000	0.182
O3	0.000	0.000	1.318
H4	0.000	1.179	-1.646
H5	1.021	-0.590	-1.646
H6	-1.021	-0.590	-1.646

	B1	C2	O3	H4	H5	H6
B1		1.5224	2.6584	1.2181	1.2181	1.2181
C2	1.5224		1.1359	2.1754	2.1754	2.1754
O3	2.6584	1.1359		3.1900	3.1900	3.1900
H4	1.2181	2.1754	3.1900		2.0423	2.0423
H5	1.2181	2.1754	3.1900	2.0423		2.0423
H6	1.2181	2.1754	3.1900	2.0423	2.0423

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.537
C2	B1	H5	104.537	C2	B1	H6	104.537
H4	B1	H5	113.922	H4	B1	H6	113.922
H5	B1	H6	113.922

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

using model chemistry: B3PW91/cc-pCVDZ

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	-0.266
2	C	0.289
3	O	-0.016
4	H	-0.002
5	H	-0.002
6	H	-0.002

	x	y	z	Total
	0.000	0.000	1.486	1.486
CHELPG
AIM
ESP

<r²>	47.719
(<r²>)^1/2	6.908

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

using model chemistry: B3PW91/cc-pCVDZ

States and conformations

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