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	hartrees
Energy at 0K	-26.286542
Energy at 298.15K	-26.289055
HF Energy	-26.286542
Nuclear repulsion energy	28.188798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3095	3095	0.03
2	A₁	2037	2037	238.60
3	A₁	1362	1362	24.77
4	A₁	817	817	0.50
5	E	3183	3183	6.75
5	E	3183	3183	6.78
6	E	1481	1481	9.98
6	E	1481	1481	9.95
7	E	922	922	25.23
7	E	922	922	25.17
8	E	358	358	10.60
8	E	357	357	10.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.310
B2	0.000	0.000	0.245
O3	0.000	0.000	1.463
H4	0.000	1.032	-1.690
H5	0.894	-0.516	-1.690
H6	-0.894	-0.516	-1.690

	C1	B2	O3	H4	H5	H6
C1		1.5557	2.7734	1.0996	1.0996	1.0996
B2	1.5557		1.2176	2.1934	2.1934	2.1934
O3	2.7734	1.2176		3.3177	3.3177	3.3177
H4	1.0996	2.1934	3.3177		1.7873	1.7873
H5	1.0996	2.1934	3.3177	1.7873		1.7873
H6	1.0996	2.1934	3.3177	1.7873	1.7873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.209
B2	C1	H5	110.209	B2	C1	H6	110.209
H4	C1	H5	108.723	H4	C1	H6	108.723
H5	C1	H6	108.723

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

using model chemistry: wB97X-D/CEP-31G*

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	-0.303
2	B	-0.162
3	O	-0.130
4	H	0.198
5	H	0.198
6	H	0.198

	x	y	z	Total
	0.000	0.000	-3.749	3.749
CHELPG
AIM
ESP

<r²>	42.923
(<r²>)^1/2	6.552

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

using model chemistry: wB97X-D/CEP-31G*

States and conformations

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