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	hartrees
Energy at 0K	-139.114987
Energy at 298.15K	-139.117580
HF Energy	-139.114987
Nuclear repulsion energy	53.793773

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3066	2945	0.31
2	A₁	2019	1939	115.05
3	A₁	1413	1357	56.14
4	A₁	838	805	0.01
5	E	3145	3021	0.08
5	E	3145	3021	0.08
6	E	1518	1458	13.78
6	E	1518	1458	13.78
7	E	964	926	38.12
7	E	964	926	38.12
8	E	375	360	5.03
8	E	375	360	5.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.299
B2	0.000	0.000	0.230
O3	0.000	0.000	1.463
H4	0.000	1.026	-1.688
H5	0.889	-0.513	-1.688
H6	-0.889	-0.513	-1.688

	C1	B2	O3	H4	H5	H6
C1		1.5288	2.7624	1.0973	1.0973	1.0973
B2	1.5288		1.2336	2.1749	2.1749	2.1749
O3	2.7624	1.2336		3.3140	3.3140	3.3140
H4	1.0973	2.1749	3.3140		1.7774	1.7774
H5	1.0973	2.1749	3.3140	1.7774		1.7774
H6	1.0973	2.1749	3.3140	1.7774	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.749
B2	C1	H5	110.749	B2	C1	H6	110.749
H4	C1	H5	108.164	H4	C1	H6	108.164
H5	C1	H6	108.164

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

using model chemistry: PBE1PBE/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	-0.981
2	B	0.555
3	O	-0.360
4	H	0.262
5	H	0.262
6	H	0.262

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

<r²>	50.616
(<r²>)^1/2	7.115

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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