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	hartrees
Energy at 0K	-139.566501
Energy at 298.15K	-139.568770
HF Energy	-139.152240
Nuclear repulsion energy	55.743434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	2510	2510
2	A₁	2166	2166
3	A₁	1113	1113
4	A₁	696	696
5	E	2604	2604
5	E	2603	2603
6	E	1150	1150
6	E	1150	1150
7	E	837	837
7	E	837	837
8	E	303	303
8	E	303	303

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.373
C2	0.000	0.000	0.193
O3	0.000	0.000	1.336
H4	0.000	1.181	-1.662
H5	1.023	-0.591	-1.662
H6	-1.023	-0.591	-1.662

	B1	C2	O3	H4	H5	H6
B1		1.5655	2.7089	1.2163	1.2163	1.2163
C2	1.5655		1.1435	2.1992	2.1992	2.1992
O3	2.7089	1.1435		3.2227	3.2227	3.2227
H4	1.2163	2.1992	3.2227		2.0462	2.0462
H5	1.2163	2.1992	3.2227	2.0462		2.0462
H6	1.2163	2.1992	3.2227	2.0462	2.0462

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	103.767
C2	B1	H5	103.767	C2	B1	H6	103.767
H4	B1	H5	114.522	H4	B1	H6	114.522
H5	B1	H6	114.522

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

using model chemistry: ROMP2/cc-pCVDZ

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	-0.108
2	C	0.386
3	O	-0.110
4	H	-0.056
5	H	-0.056
6	H	-0.056

<r²>	49.443
(<r²>)^1/2	7.032

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

using model chemistry: ROMP2/cc-pCVDZ

States and conformations

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