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	hartrees
Energy at 0K	-139.900317
Energy at 298.15K	-139.902843
HF Energy	-139.770487
Nuclear repulsion energy	54.066073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3099	2942	0.01
2	A₁	2020	1918	129.98
3	A₁	1394	1323	18.20
4	A₁	822	780	0.04
5	E	3180	3019	1.40
5	E	3180	3019	1.40
6	E	1513	1436	7.00
6	E	1513	1436	7.00
7	E	943	895	25.64
7	E	943	895	25.64
8	E	356	338	9.55
8	E	356	338	9.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.299
B2	0.000	0.000	0.240
O3	0.000	0.000	1.455
H4	0.000	1.023	-1.683
H5	0.886	-0.511	-1.683
H6	-0.886	-0.511	-1.683

	C1	B2	O3	H4	H5	H6
C1		1.5396	2.7543	1.0924	1.0924	1.0924
B2	1.5396		1.2147	2.1783	2.1783	2.1783
O3	2.7543	1.2147		3.3005	3.3005	3.3005
H4	1.0924	2.1783	3.3005		1.7716	1.7716
H5	1.0924	2.1783	3.3005	1.7716		1.7716
H6	1.0924	2.1783	3.3005	1.7716	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.559
B2	C1	H5	110.559	B2	C1	H6	110.559
H4	C1	H5	108.362	H4	C1	H6	108.362
H5	C1	H6	108.362

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

using model chemistry: B2PLYP/6-31G*

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	-0.652
2	B	0.346
3	O	-0.302
4	H	0.203
5	H	0.203
6	H	0.203

	x	y	z	Total
	0.000	0.000	-3.328	3.328
CHELPG
AIM
ESP

<r²>	50.291
(<r²>)^1/2	7.092

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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