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	hartrees
Energy at 0K	-139.257384
Energy at 298.15K	-139.259568
HF Energy	-139.257384
Nuclear repulsion energy	57.025263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2423	2423	2.35
2	A₁	2189	2189	502.18
3	A₁	1042	1042	8.03
4	A₁	824	824	15.61
5	E	2506	2506	9.07
5	E	2506	2506	9.07
6	E	1028	1028	0.66
6	E	1028	1028	0.66
7	E	758	758	9.83
7	E	757	757	9.83
8	E	290	290	1.18
8	E	290	290	1.18

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.307
C2	0.000	0.000	0.167
O3	0.000	0.000	1.303
H4	0.000	1.169	-1.631
H5	1.012	-0.584	-1.631
H6	-1.012	-0.584	-1.631

	B1	C2	O3	H4	H5	H6
B1		1.4747	2.6107	1.2126	1.2126	1.2126
C2	1.4747		1.1360	2.1445	2.1445	2.1445
O3	2.6107	1.1360		3.1583	3.1583	3.1583
H4	1.2126	2.1445	3.1583		2.0242	2.0242
H5	1.2126	2.1445	3.1583	2.0242		2.0242
H6	1.2126	2.1445	3.1583	2.0242	2.0242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.468
C2	B1	H5	105.468	C2	B1	H6	105.468
H4	B1	H5	113.161	H4	B1	H6	113.161
H5	B1	H6	113.161

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

using model chemistry: LSDA/cc-pCVTZ

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	-0.504
2	C	0.293
3	O	-0.054
4	H	0.088
5	H	0.088
6	H	0.088

	x	y	z	Total
	0.000	0.000	0.933	0.933
CHELPG
AIM
ESP

<r²>	46.706
(<r²>)^1/2	6.834

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

using model chemistry: LSDA/cc-pCVTZ

States and conformations

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