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	hartrees
Energy at 0K	-139.849690
Energy at 298.15K
HF Energy	-139.705354
Nuclear repulsion energy	56.078220

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	2471	2471	1.54	301.28	0.00	0.00
2	A₁	2154	2154	398.95	103.81	0.27	0.42
3	A₁	1089	1089	7.76	23.72	0.31	0.48
4	A₁	722	722	30.82	5.64	0.06	0.12
5	E	2546	2546	50.88	112.18	0.75	0.86
5	E	2546	2546	50.88	112.09	0.75	0.86
6	E	1121	1121	0.05	10.87	0.75	0.86
6	E	1121	1121	0.05	10.88	0.75	0.86
7	E	823	823	2.33	0.78	0.75	0.86
7	E	823	823	2.33	0.77	0.75	0.86
8	E	301	301	6.05	0.55	0.75	0.86
8	E	301	301	6.05	0.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.357
C2	0.000	0.000	0.187
O3	0.000	0.000	1.328
H4	0.000	1.177	-1.654
H5	1.019	-0.588	-1.654
H6	-1.019	-0.588	-1.654

	B1	C2	O3	H4	H5	H6
B1		1.5438	2.6845	1.2135	1.2135	1.2135
C2	1.5438		1.1407	2.1849	2.1849	2.1849
O3	2.6845	1.1407		3.2055	3.2055	3.2055
H4	1.2135	2.1849	3.2055		2.0378	2.0378
H5	1.2135	2.1849	3.2055	2.0378		2.0378
H6	1.2135	2.1849	3.2055	2.0378	2.0378

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.182
C2	B1	H5	104.182	C2	B1	H6	104.182
H4	B1	H5	114.202	H4	B1	H6	114.202
H5	B1	H6	114.202

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

using model chemistry: B2PLYP/daug-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	-1.829
2	C	0.752
3	O	-0.450
4	H	0.509
5	H	0.509
6	H	0.509

	x	y	z	Total
	0.000	0.000	1.613	1.613
CHELPG
AIM
ESP

<r²>	48.648
(<r²>)^1/2	6.975

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

using model chemistry: B2PLYP/daug-cc-pVDZ

States and conformations

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