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	hartrees
Energy at 0K	-140.049947
Energy at 298.15K	-140.052462
HF Energy	-140.049947
Nuclear repulsion energy	54.137281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3065	2943	0.00
2	A₁	2041	1960	167.50
3	A₁	1374	1319	18.91
4	A₁	818	785	0.07
5	E	3139	3014	1.66
5	E	3139	3014	1.66
6	E	1491	1432	6.74
6	E	1491	1432	6.74
7	E	929	892	27.01
7	E	929	892	27.00
8	E	356	341	9.36
8	E	356	341	9.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.296
B2	0.000	0.000	0.242
O3	0.000	0.000	1.452
H4	0.000	1.025	-1.683
H5	0.887	-0.512	-1.683
H6	-0.887	-0.512	-1.683

	C1	B2	O3	H4	H5	H6
C1		1.5382	2.7485	1.0950	1.0950	1.0950
B2	1.5382		1.2102	2.1804	2.1804	2.1804
O3	2.7485	1.2102		3.2981	3.2981	3.2981
H4	1.0950	2.1804	3.2981		1.7745	1.7745
H5	1.0950	2.1804	3.2981	1.7745		1.7745
H6	1.0950	2.1804	3.2981	1.7745	1.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.668
B2	C1	H5	110.668	B2	C1	H6	110.668
H4	C1	H5	108.248	H4	C1	H6	108.248
H5	C1	H6	108.248

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

using model chemistry: B3LYP/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	-0.627
2	B	0.348
3	O	-0.312
4	H	0.197
5	H	0.197
6	H	0.197

	x	y	z	Total
	0.000	0.000	-3.392	3.392
CHELPG
AIM
ESP

<r²>	50.118
(<r²>)^1/2	7.079

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

using model chemistry: B3LYP/6-31G*

States and conformations

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