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	hartrees
Energy at 0K	-139.906023
Energy at 298.15K
HF Energy	-139.906023
Nuclear repulsion energy	55.962230

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	2370	2370	0.86	278.56	0.00	0.00
2	A₁	2112	2112	466.90	60.66	0.31	0.47
3	A₁	1036	1036	0.73	16.98	0.37	0.54
4	A₁	747	747	22.88	15.72	0.11	0.20
5	E	2444	2444	43.06	116.09	0.75	0.86
5	E	2444	2444	43.06	116.29	0.75	0.86
6	E	1062	1062	0.01	10.54	0.75	0.86
6	E	1062	1062	0.01	10.54	0.75	0.86
7	E	781	781	2.71	0.39	0.75	0.86
7	E	781	781	2.71	0.39	0.75	0.86
8	E	284	284	3.45	0.44	0.75	0.86
8	E	284	284	3.45	0.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.348
C2	0.000	0.000	0.182
O3	0.000	0.000	1.329
H4	0.000	1.184	-1.661
H5	1.026	-0.592	-1.661
H6	-1.026	-0.592	-1.661

	B1	C2	O3	H4	H5	H6
B1		1.5300	2.6778	1.2248	1.2248	1.2248
C2	1.5300		1.1478	2.1905	2.1905	2.1905
O3	2.6778	1.1478		3.2165	3.2165	3.2165
H4	1.2248	2.1905	3.2165		2.0511	2.0511
H5	1.2248	2.1905	3.2165	2.0511		2.0511
H6	1.2248	2.1905	3.2165	2.0511	2.0511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.798
C2	B1	H5	104.798	C2	B1	H6	104.798
H4	B1	H5	113.713	H4	B1	H6	113.713
H5	B1	H6	113.713

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

using model chemistry: B97D3/aug-cc-pVDZ

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	-1.773
2	C	0.333
3	O	-0.220
4	H	0.553
5	H	0.553
6	H	0.553

	x	y	z	Total
	0.000	0.000	1.151	1.151
CHELPG
AIM
ESP

<r²>	48.446
(<r²>)^1/2	6.960

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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