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	hartrees
Energy at 0K	-139.916109
Energy at 298.15K
HF Energy	-139.916109
Nuclear repulsion energy	56.483568

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	2484	2388	0.94	230.80	0.00	0.00
2	A₁	2249	2162	488.18	55.87	0.33	0.50
3	A₁	1069	1028	1.45	14.68	0.66	0.79
4	A₁	771	741	27.14	7.29	0.17	0.29
5	E	2573	2473	43.45	101.82	0.75	0.86
5	E	2573	2473	43.45	101.81	0.75	0.86
6	E	1093	1050	0.12	19.57	0.75	0.86
6	E	1093	1050	0.12	19.57	0.75	0.86
7	E	803	772	4.65	0.02	0.75	0.86
7	E	803	772	4.65	0.02	0.75	0.86
8	E	299	287	5.85	0.37	0.75	0.86
8	E	299	287	5.85	0.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.342
C2	0.000	0.000	0.184
O3	0.000	0.000	1.316
H4	0.000	1.178	-1.641
H5	1.020	-0.589	-1.641
H6	-1.020	-0.589	-1.641

	B1	C2	O3	H4	H5	H6
B1		1.5252	2.6578	1.2155	1.2155	1.2155
C2	1.5252		1.1326	2.1719	2.1719	2.1719
O3	2.6578	1.1326		3.1832	3.1832	3.1832
H4	1.2155	2.1719	3.1832		2.0404	2.0404
H5	1.2155	2.1719	3.1832	2.0404		2.0404
H6	1.2155	2.1719	3.1832	2.0404	2.0404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.263
C2	B1	H5	104.263	C2	B1	H6	104.263
H4	B1	H5	114.139	H4	B1	H6	114.139
H5	B1	H6	114.139

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

using model chemistry: B1B95/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	-0.238
2	C	0.291
3	O	-0.012
4	H	-0.014
5	H	-0.014
6	H	-0.014

	x	y	z	Total
	0.000	0.000	1.537	1.537
CHELPG
AIM
ESP

<r²>	47.652
(<r²>)^1/2	6.903

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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