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	hartrees
Energy at 0K	-139.127641
Energy at 298.15K	-139.130235
HF Energy	-139.127641
Nuclear repulsion energy	53.809803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3068	2956	0.29
2	A₁	2018	1944	114.51
3	A₁	1414	1362	55.79
4	A₁	837	807	0.01
5	E	3147	3031	0.10
5	E	3147	3031	0.10
6	E	1519	1464	13.71
6	E	1519	1464	13.71
7	E	965	929	38.03
7	E	965	929	38.03
8	E	375	362	5.01
8	E	375	362	5.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.298
B2	0.000	0.000	0.230
O3	0.000	0.000	1.463
H4	0.000	1.026	-1.687
H5	0.888	-0.513	-1.687
H6	-0.888	-0.513	-1.687

	C1	B2	O3	H4	H5	H6
C1		1.5282	2.7615	1.0970	1.0970	1.0970
B2	1.5282		1.2333	2.1742	2.1742	2.1742
O3	2.7615	1.2333		3.3131	3.3131	3.3131
H4	1.0970	2.1742	3.3131		1.7767	1.7767
H5	1.0970	2.1742	3.3131	1.7767		1.7767
H6	1.0970	2.1742	3.3131	1.7767	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.759
B2	C1	H5	110.759	B2	C1	H6	110.759
H4	C1	H5	108.153	H4	C1	H6	108.153
H5	C1	H6	108.153

All results from a given calculation for CH₃BO (Borane, methyloxo-)

using model chemistry: HSEh1PBE/3-21G

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	C	-0.973
2	B	0.550
3	O	-0.357
4	H	0.260
5	H	0.260
6	H	0.260

	x	y	z	Total
	0.000	0.000	-3.351	3.351
CHELPG
AIM
ESP

<r²>	50.589
(<r²>)^1/2	7.113

All results from a given calculation for CH3BO (Borane, methyloxo-)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for CH₃BO (Borane, methyloxo-)