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	hartrees
Energy at 0K	-139.949480
Energy at 298.15K
HF Energy	-139.949480
Nuclear repulsion energy	56.690032

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	2458	2367	0.58	221.05	0.00	0.00
2	A₁	2232	2150	504.95	56.34	0.36	0.53
3	A₁	1075	1036	0.45	15.03	0.64	0.78
4	A₁	774	745	29.81	9.22	0.16	0.27
5	E	2533	2439	36.72	111.31	0.75	0.86
5	E	2533	2439	36.72	111.31	0.75	0.86
6	E	1100	1059	0.15	19.22	0.75	0.86
6	E	1100	1059	0.15	19.22	0.75	0.86
7	E	808	778	5.04	0.11	0.75	0.86
7	E	808	778	5.04	0.11	0.75	0.86
8	E	302	291	5.60	0.33	0.75	0.86
8	E	302	291	5.60	0.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.334
C2	0.000	0.000	0.182
O3	0.000	0.000	1.312
H4	0.000	1.169	-1.640
H5	1.013	-0.585	-1.640
H6	-1.013	-0.585	-1.640

	B1	C2	O3	H4	H5	H6
B1		1.5156	2.6462	1.2088	1.2088	1.2088
C2	1.5156		1.1306	2.1646	2.1646	2.1646
O3	2.6462	1.1306		3.1753	3.1753	3.1753
H4	1.2088	2.1646	3.1753		2.0255	2.0255
H5	1.2088	2.1646	3.1753	2.0255		2.0255
H6	1.2088	2.1646	3.1753	2.0255	2.0255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.661
C2	B1	H5	104.661	C2	B1	H6	104.661
H4	B1	H5	113.823	H4	B1	H6	113.823
H5	B1	H6	113.823

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

using model chemistry: B3PW91/6-311G**

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	-0.240
2	C	0.293
3	O	-0.124
4	H	0.023
5	H	0.023
6	H	0.023

	x	y	z	Total
	0.000	0.000	1.416	1.416
CHELPG
AIM
ESP

<r²>	47.509
(<r²>)^1/2	6.893

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

using model chemistry: B3PW91/6-311G**

States and conformations

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