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	hartrees
Energy at 0K	-139.963694
Energy at 298.15K
HF Energy	-139.963694
Nuclear repulsion energy	56.766125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2463	2369	0.37
2	A₁	2225	2139	493.35
3	A₁	1081	1039	0.74
4	A₁	775	745	30.70
5	E	2536	2439	34.61
5	E	2536	2439	34.61
6	E	1103	1061	0.02
6	E	1103	1061	0.02
7	E	810	779	5.11
7	E	810	779	5.11
8	E	299	288	4.64
8	E	299	288	4.64

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.331
C2	0.000	0.000	0.181
O3	0.000	0.000	1.310
H4	0.000	1.168	-1.637
H5	1.012	-0.584	-1.637
H6	-1.012	-0.584	-1.637

	B1	C2	O3	H4	H5	H6
B1		1.5121	2.6418	1.2076	1.2076	1.2076
C2	1.5121		1.1297	2.1611	2.1611	2.1611
O3	2.6418	1.1297		3.1709	3.1709	3.1709
H4	1.2076	2.1611	3.1709		2.0233	2.0233
H5	1.2076	2.1611	3.1709	2.0233		2.0233
H6	1.2076	2.1611	3.1709	2.0233	2.0233

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.683
C2	B1	H5	104.683	C2	B1	H6	104.683
H4	B1	H5	113.805	H4	B1	H6	113.805
H5	B1	H6	113.805

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.460
2	C	0.317
3	O	-0.020
4	H	0.054
5	H	0.054
6	H	0.054

	x	y	z	Total
	0.000	0.000	1.362	1.362
CHELPG
AIM
ESP

<r²>	47.343
(<r²>)^1/2	6.881

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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