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	hartrees
Energy at 0K	-139.798813
Energy at 298.15K
HF Energy	-139.191503
Nuclear repulsion energy	56.416079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	2478	2478
2	A₁	2211	2211
3	A₁	1106	1106
4	A₁	707	707
5	E	2556	2556
5	E	2555	2555
6	E	1139	1139
6	E	1138	1138
7	E	837	837
7	E	836	836
8	E	306	306
8	E	305	305

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.354
C2	0.000	0.000	0.191
O3	0.000	0.000	1.320
H4	0.000	1.169	-1.645
H5	1.012	-0.584	-1.645
H6	-1.012	-0.584	-1.645

	B1	C2	O3	H4	H5	H6
B1		1.5456	2.6746	1.2044	1.2044	1.2044
C2	1.5456		1.1291	2.1768	2.1768	2.1768
O3	2.6746	1.1291		3.1875	3.1875	3.1875
H4	1.2044	2.1768	3.1875		2.0243	2.0243
H5	1.2044	2.1768	3.1875	2.0243		2.0243
H6	1.2044	2.1768	3.1875	2.0243	2.0243

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	103.979
C2	B1	H5	103.979	C2	B1	H6	103.979
H4	B1	H5	114.360	H4	B1	H6	114.360
H5	B1	H6	114.360

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

using model chemistry: CCSD(T)=FULL/6-311+G(3df,2p)

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

using model chemistry: CCSD(T)=FULL/6-311+G(3df,2p)

States and conformations

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