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	hartrees
Energy at 0K	-139.901783
Energy at 298.15K	-139.904333
HF Energy	-139.901783
Nuclear repulsion energy	54.379451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3076	2945	0.25
2	A₁	2056	1969	174.97
3	A₁	1327	1271	16.11
4	A₁	833	798	0.00
5	E	3165	3032	0.14
5	E	3165	3032	0.14
6	E	1452	1390	6.02
6	E	1452	1390	6.02
7	E	908	869	26.32
7	E	908	869	26.33
8	E	372	356	9.51
8	E	372	356	9.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.290
B2	0.000	0.000	0.241
O3	0.000	0.000	1.445
H4	0.000	1.024	-1.674
H5	0.886	-0.512	-1.674
H6	-0.886	-0.512	-1.674

	C1	B2	O3	H4	H5	H6
C1		1.5303	2.7343	1.0932	1.0932	1.0932
B2	1.5303		1.2040	2.1707	2.1707	2.1707
O3	2.7343	1.2040		3.2819	3.2819	3.2819
H4	1.0932	2.1707	3.2819		1.7729	1.7729
H5	1.0932	2.1707	3.2819	1.7729		1.7729
H6	1.0932	2.1707	3.2819	1.7729	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.557
B2	C1	H5	110.557	B2	C1	H6	110.557
H4	C1	H5	108.363	H4	C1	H6	108.363
H5	C1	H6	108.363

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

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	-0.613
2	B	0.088
3	O	-0.037
4	H	0.187
5	H	0.187
6	H	0.187

	x	y	z	Total
	0.000	0.000	-3.453	3.453
CHELPG
AIM
ESP

<r²>	49.671
(<r²>)^1/2	7.048

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

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