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	hartrees
Energy at 0K	-139.861211
Energy at 298.15K
HF Energy	-139.861211
Nuclear repulsion energy	56.485841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2408	2408	0.02
2	A₁	2133	2133	473.87
3	A₁	1039	1039	0.59
4	A₁	792	792	22.84
5	E	2477	2477	23.11
5	E	2477	2477	23.11
6	E	1053	1053	0.19
6	E	1053	1053	0.19
7	E	774	774	5.43
7	E	774	774	5.43
8	E	291	291	2.30
8	E	291	291	2.30

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.329
C2	0.000	0.000	0.175
O3	0.000	0.000	1.317
H4	0.000	1.172	-1.648
H5	1.015	-0.586	-1.648
H6	-1.015	-0.586	-1.648

	B1	C2	O3	H4	H5	H6
B1		1.5038	2.6461	1.2150	1.2150	1.2150
C2	1.5038		1.1423	2.1672	2.1672	2.1672
O3	2.6461	1.1423		3.1884	3.1884	3.1884
H4	1.2150	2.1672	3.1884		2.0306	2.0306
H5	1.2150	2.1672	3.1884	2.0306		2.0306
H6	1.2150	2.1672	3.1884	2.0306	2.0306

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.219
C2	B1	H5	105.219	C2	B1	H6	105.219
H4	B1	H5	113.368	H4	B1	H6	113.368
H5	B1	H6	113.368

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

using model chemistry: PBEPBEultrafine/cc-pCVQZ

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	-0.316
2	C	0.338
3	O	-0.077
4	H	0.018
5	H	0.018
6	H	0.018

	x	y	z	Total
	0.000	0.000	1.114	1.114
CHELPG
AIM
ESP

<r²>	47.580
(<r²>)^1/2	6.898

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

using model chemistry: PBEPBEultrafine/cc-pCVQZ

States and conformations

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