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	hartrees
Energy at 0K	-139.995464
Energy at 298.15K	-139.997725
HF Energy	-139.995464
Nuclear repulsion energy	56.156689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2473	2473	2.18
2	A₁	2186	2186	455.48
3	A₁	1083	1083	2.60
4	A₁	753	753	23.66
5	E	2549	2549	50.61
5	E	2549	2549	50.60
6	E	1112	1112	0.05
6	E	1112	1112	0.05
7	E	817	817	2.74
7	E	817	817	2.74
8	E	300	300	5.87
8	E	300	300	5.88

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.350
C2	0.000	0.000	0.186
O3	0.000	0.000	1.325
H4	0.000	1.178	-1.656
H5	1.020	-0.589	-1.656
H6	-1.020	-0.589	-1.656

	B1	C2	O3	H4	H5	H6
B1		1.5353	2.6752	1.2170	1.2170	1.2170
C2	1.5353		1.1399	2.1858	2.1858	2.1858
O3	2.6752	1.1399		3.2054	3.2054	3.2054
H4	1.2170	2.1858	3.2054		2.0402	2.0402
H5	1.2170	2.1858	3.2054	2.0402		2.0402
H6	1.2170	2.1858	3.2054	2.0402	2.0402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.558
C2	B1	H5	104.558	C2	B1	H6	104.558
H4	B1	H5	113.906	H4	B1	H6	113.906
H5	B1	H6	113.906

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

using model chemistry: TPSSh/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	-0.228
2	C	0.284
3	O	-0.024
4	H	-0.011
5	H	-0.011
6	H	-0.011

	x	y	z	Total
	0.000	0.000	1.563	1.563
CHELPG
AIM
ESP

<r²>	48.129
(<r²>)^1/2	6.938

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

using model chemistry: TPSSh/cc-pCVDZ

States and conformations

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