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	hartrees
Energy at 0K	-139.795730
Energy at 298.15K
HF Energy	-139.795730
Nuclear repulsion energy	56.075672

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	2430	2397	0.00	167.85	0.00	0.00
2	A₁	2142	2112	432.06	41.85	0.30	0.47
3	A₁	1039	1025	1.70	15.21	0.73	0.84
4	A₁	795	784	19.47	15.67	0.29	0.45
5	E	2505	2471	22.57	98.17	0.75	0.86
5	E	2505	2471	22.57	98.18	0.75	0.86
6	E	1061	1046	0.60	22.84	0.75	0.86
6	E	1061	1046	0.60	22.84	0.75	0.86
7	E	778	767	6.40	0.07	0.75	0.86
7	E	778	767	6.40	0.07	0.75	0.86
8	E	288	284	3.70	0.42	0.75	0.86
8	E	288	284	3.70	0.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.338
C2	0.000	0.000	0.174
O3	0.000	0.000	1.328
H4	0.000	1.175	-1.660
H5	1.017	-0.587	-1.660
H6	-1.017	-0.587	-1.660

	B1	C2	O3	H4	H5	H6
B1		1.5115	2.6659	1.2179	1.2179	1.2179
C2	1.5115		1.1544	2.1773	2.1773	2.1773
O3	2.6659	1.1544		3.2103	3.2103	3.2103
H4	1.2179	2.1773	3.2103		2.0345	2.0345
H5	1.2179	2.1773	3.2103	2.0345		2.0345
H6	1.2179	2.1773	3.2103	2.0345	2.0345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.320
C2	B1	H5	105.320	C2	B1	H6	105.320
H4	B1	H5	113.284	H4	B1	H6	113.284
H5	B1	H6	113.284

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

using model chemistry: PBEPBEultrafine/6-31G**

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	-0.259
2	C	0.442
3	O	-0.221
4	H	0.013
5	H	0.013
6	H	0.013

	x	y	z	Total
	0.000	0.000	1.218	1.218
CHELPG
AIM
ESP

<r²>	47.794
(<r²>)^1/2	6.913

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

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

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