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	hartrees
Energy at 0K	-139.989578
Energy at 298.15K	-139.991809
HF Energy	-139.989578
Nuclear repulsion energy	56.307217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2409	2409	0.65
2	A₁	2111	2111	449.21
3	A₁	1057	1057	0.08
4	A₁	761	761	24.88
5	E	2462	2462	32.26
5	E	2462	2462	32.27
6	E	1078	1078	0.05
6	E	1078	1078	0.05
7	E	797	797	3.92
7	E	797	797	3.92
8	E	300	300	3.67
8	E	300	300	3.67

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.338
C2	0.000	0.000	0.180
O3	0.000	0.000	1.323
H4	0.000	1.168	-1.659
H5	1.012	-0.584	-1.659
H6	-1.012	-0.584	-1.659

	B1	C2	O3	H4	H5	H6
B1		1.5175	2.6608	1.2117	1.2117	1.2117
C2	1.5175		1.1433	2.1785	2.1785	2.1785
O3	2.6608	1.1433		3.2027	3.2027	3.2027
H4	1.2117	2.1785	3.2027		2.0237	2.0237
H5	1.2117	2.1785	3.2027	2.0237		2.0237
H6	1.2117	2.1785	3.2027	2.0237	2.0237

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.373
C2	B1	H5	105.373	C2	B1	H6	105.373
H4	B1	H5	113.240	H4	B1	H6	113.240
H5	B1	H6	113.240

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

using model chemistry: BLYP/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	-0.264
2	C	0.276
3	O	-0.078
4	H	0.022
5	H	0.022
6	H	0.022

	x	y	z	Total
	0.000	0.000	1.258	1.258
CHELPG
AIM
ESP

<r²>	48.051
(<r²>)^1/2	6.932

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

using model chemistry: BLYP/cc-pCVTZ

States and conformations

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