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	hartrees
Energy at 0K	-139.988494
Energy at 298.15K
HF Energy	-139.988494
Nuclear repulsion energy	56.306747

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	2448	2375	0.87	278.65	0.00	0.00
2	A₁	2190	2125	493.89	71.54	0.29	0.45
3	A₁	1077	1045	2.35	17.49	0.35	0.52
4	A₁	751	729	28.44	10.15	0.10	0.18
5	E	2517	2442	42.77	109.26	0.75	0.86
5	E	2517	2442	42.77	109.21	0.75	0.86
6	E	1099	1066	0.00	10.42	0.75	0.86
6	E	1099	1066	0.00	10.42	0.75	0.86
7	E	810	786	3.47	0.60	0.75	0.86
7	E	810	786	3.47	0.60	0.75	0.86
8	E	302	293	5.24	0.44	0.75	0.86
8	E	302	293	5.24	0.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.344
C2	0.000	0.000	0.184
O3	0.000	0.000	1.322
H4	0.000	1.176	-1.652
H5	1.019	-0.588	-1.652
H6	-1.019	-0.588	-1.652

	B1	C2	O3	H4	H5	H6
B1		1.5286	2.6658	1.2160	1.2160	1.2160
C2	1.5286		1.1372	2.1812	2.1812	2.1812
O3	2.6658	1.1372		3.1982	3.1982	3.1982
H4	1.2160	2.1812	3.1982		2.0375	2.0375
H5	1.2160	2.1812	3.1982	2.0375		2.0375
H6	1.2160	2.1812	3.1982	2.0375	2.0375

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.682
C2	B1	H5	104.682	C2	B1	H6	104.682
H4	B1	H5	113.806	H4	B1	H6	113.806
H5	B1	H6	113.806

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

using model chemistry: B3LYP/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	-2.150
2	C	0.366
3	O	-0.178
4	H	0.654
5	H	0.654
6	H	0.654

	x	y	z	Total
	0.000	0.000	1.316	1.316
CHELPG
AIM
ESP

<r²>	48.223
(<r²>)^1/2	6.944

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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