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	hartrees
Energy at 0K	-139.984787
Energy at 298.15K
HF Energy	-139.984787
Nuclear repulsion energy	56.301352

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	2411	2404	0.63	242.84	0.00	0.00
2	A₁	2111	2105	456.05	53.30	0.32	0.48
3	A₁	1058	1055	0.07	16.11	0.57	0.73
4	A₁	763	761	24.86	13.80	0.16	0.27
5	E	2463	2456	32.41	111.52	0.75	0.86
5	E	2463	2456	32.41	111.51	0.75	0.86
6	E	1078	1075	0.04	15.44	0.75	0.86
6	E	1078	1075	0.04	15.45	0.75	0.86
7	E	797	794	3.83	0.08	0.75	0.86
7	E	797	794	3.83	0.08	0.75	0.86
8	E	298	297	3.64	0.24	0.75	0.86
8	E	298	297	3.64	0.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.337
C2	0.000	0.000	0.179
O3	0.000	0.000	1.323
H4	0.000	1.168	-1.659
H5	1.012	-0.584	-1.659
H6	-1.012	-0.584	-1.659

	B1	C2	O3	H4	H5	H6
B1		1.5162	2.6604	1.2117	1.2117	1.2117
C2	1.5162		1.1441	2.1778	2.1778	2.1778
O3	2.6604	1.1441		3.2027	3.2027	3.2027
H4	1.2117	2.1778	3.2027		2.0235	2.0235
H5	1.2117	2.1778	3.2027	2.0235		2.0235
H6	1.2117	2.1778	3.2027	2.0235	2.0235

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.394
C2	B1	H5	105.394	C2	B1	H6	105.394
H4	B1	H5	113.223	H4	B1	H6	113.223
H5	B1	H6	113.223

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

using model chemistry: BLYP/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	-0.348
2	C	0.266
3	O	-0.017
4	H	0.033
5	H	0.033
6	H	0.033

	x	y	z	Total
	0.000	0.000	1.255	1.255
CHELPG
AIM
ESP

<r²>	48.048
(<r²>)^1/2	6.932

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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