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	hartrees
Energy at 0K	-25.511850
Energy at 298.15K
HF Energy	-25.511850
Nuclear repulsion energy	28.892315

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	2537	2287	19.46	196.16	0.00	0.00
2	A₁	2298	2071	393.81	98.31	0.24	0.39
3	A₁	1177	1061	47.31	16.27	0.54	0.70
4	A₁	525	473	0.70	3.38	0.27	0.42
5	E	2629	2370	180.87	110.15	0.75	0.86
5	E	2629	2370	180.87	110.15	0.75	0.86
6	E	1209	1090	1.45	19.56	0.75	0.86
6	E	1209	1090	1.45	19.56	0.75	0.86
7	E	940	847	0.01	1.21	0.75	0.86
7	E	940	847	0.01	1.21	0.75	0.86
8	E	321	289	27.04	0.33	0.75	0.86
8	E	321	289	27.04	0.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.421
C2	0.000	0.000	0.223
O3	0.000	0.000	1.360
H4	0.000	1.175	-1.705
H5	1.018	-0.588	-1.705
H6	-1.018	-0.588	-1.705

	B1	C2	O3	H4	H5	H6
B1		1.6439	2.7807	1.2091	1.2091	1.2091
C2	1.6439		1.1368	2.2584	2.2584	2.2584
O3	2.7807	1.1368		3.2829	3.2829	3.2829
H4	1.2091	2.2584	3.2829		2.0353	2.0353
H5	1.2091	2.2584	3.2829	2.0353		2.0353
H6	1.2091	2.2584	3.2829	2.0353	2.0353

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	103.617
C2	B1	H5	103.617	C2	B1	H6	103.617
H4	B1	H5	114.636	H4	B1	H6	114.636
H5	B1	H6	114.636

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

using model chemistry: HF/CEP-31G

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	-0.638
2	C	0.443
3	O	-0.009
4	H	0.068
5	H	0.068
6	H	0.068

	x	y	z	Total
	0.000	0.000	1.686	1.686
CHELPG
AIM
ESP

<r²>	43.443
(<r²>)^1/2	6.591

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

using model chemistry: HF/CEP-31G

States and conformations

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