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	hartrees
Energy at 0K	-139.237843
Energy at 298.15K	-139.240014
HF Energy	-139.237843
Nuclear repulsion energy	56.943021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2419	2389	2.30
2	A₁	2198	2171	511.55
3	A₁	1037	1025	10.07
4	A₁	824	813	13.49
5	E	2503	2472	10.07
5	E	2503	2472	10.07
6	E	1024	1012	1.09
6	E	1024	1012	1.09
7	E	754	745	10.52
7	E	754	745	10.52
8	E	291	288	1.40
8	E	291	288	1.40

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.309
C2	0.000	0.000	0.168
O3	0.000	0.000	1.305
H4	0.000	1.169	-1.634
H5	1.013	-0.585	-1.634
H6	-1.013	-0.585	-1.634

	B1	C2	O3	H4	H5	H6
B1		1.4771	2.6147	1.2138	1.2138	1.2138
C2	1.4771		1.1375	2.1484	2.1484	2.1484
O3	2.6147	1.1375		3.1638	3.1638	3.1638
H4	1.2138	2.1484	3.1638		2.0256	2.0256
H5	1.2138	2.1484	3.1638	2.0256		2.0256
H6	1.2138	2.1484	3.1638	2.0256	2.0256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.534
C2	B1	H5	105.534	C2	B1	H6	105.534
H4	B1	H5	113.105	H4	B1	H6	113.105
H5	B1	H6	113.105

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

using model chemistry: LSDA/6-311G**

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	-0.344
2	C	0.239
3	O	-0.097
4	H	0.067
5	H	0.067
6	H	0.067

	x	y	z	Total
	0.000	0.000	0.993	0.993
CHELPG
AIM
ESP

<r²>	46.855
(<r²>)^1/2	6.845

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

using model chemistry: LSDA/6-311G**

States and conformations

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