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	hartrees
Energy at 0K	-139.947046
Energy at 298.15K
HF Energy	-139.947046
Nuclear repulsion energy	56.358493

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	2388	2356	1.23	246.00	0.00	0.00
2	A₁	2134	2105	458.98	57.18	0.32	0.49
3	A₁	1050	1036	0.53	14.44	0.53	0.69
4	A₁	752	741	24.53	13.51	0.14	0.24
5	E	2453	2420	40.03	111.35	0.75	0.86
5	E	2453	2420	40.04	111.35	0.75	0.86
6	E	1077	1062	0.02	12.31	0.75	0.86
6	E	1077	1062	0.02	12.31	0.75	0.86
7	E	793	783	3.47	0.24	0.75	0.86
7	E	793	783	3.47	0.24	0.75	0.86
8	E	288	284	3.70	0.28	0.75	0.86
8	E	288	284	3.71	0.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.339
C2	0.000	0.000	0.181
O3	0.000	0.000	1.321
H4	0.000	1.174	-1.653
H5	1.017	-0.587	-1.653
H6	-1.017	-0.587	-1.653

	B1	C2	O3	H4	H5	H6
B1		1.5207	2.6598	1.2149	1.2149	1.2149
C2	1.5207		1.1391	2.1775	2.1775	2.1775
O3	2.6598	1.1391		3.1965	3.1965	3.1965
H4	1.2149	2.1775	3.1965		2.0330	2.0330
H5	1.2149	2.1775	3.1965	2.0330		2.0330
H6	1.2149	2.1775	3.1965	2.0330	2.0330

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.948
C2	B1	H5	104.948	C2	B1	H6	104.948
H4	B1	H5	113.591	H4	B1	H6	113.591
H5	B1	H6	113.591

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

using model chemistry: B97D3/Def2TZVPP

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	-0.303
2	C	0.237
3	O	-0.002
4	H	0.023
5	H	0.023
6	H	0.023

	x	y	z	Total
	0.000	0.000	1.231	1.231
CHELPG
AIM
ESP

<r²>	47.897
(<r²>)^1/2	6.921

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

using model chemistry: B97D3/Def2TZVPP

States and conformations

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