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	hartrees
Energy at 0K	-139.878513
Energy at 298.15K	-139.880979
HF Energy	-139.878513
Nuclear repulsion energy	53.818584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2998	2964	0.00
2	A₁	1960	1938	181.07
3	A₁	1295	1280	21.82
4	A₁	806	797	0.02
5	E	3083	3048	0.19
5	E	3083	3048	0.19
6	E	1414	1398	8.91
6	E	1414	1398	8.92
7	E	884	874	26.02
7	E	884	874	26.02
8	E	345	341	8.20
8	E	345	341	8.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.301
B2	0.000	0.000	0.237
O3	0.000	0.000	1.461
H4	0.000	1.031	-1.689
H5	0.893	-0.516	-1.689
H6	-0.893	-0.516	-1.689

	C1	B2	O3	H4	H5	H6
C1		1.5383	2.7616	1.1019	1.1019	1.1019
B2	1.5383		1.2233	2.1854	2.1854	2.1854
O3	2.7616	1.2233		3.3146	3.3146	3.3146
H4	1.1019	2.1854	3.3146		1.7859	1.7859
H5	1.1019	2.1854	3.3146	1.7859		1.7859
H6	1.1019	2.1854	3.3146	1.7859	1.7859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.646
B2	C1	H5	110.646	B2	C1	H6	110.646
H4	C1	H5	108.271	H4	C1	H6	108.271
H5	C1	H6	108.271

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	-0.725
2	B	0.640
3	O	-0.550
4	H	0.211
5	H	0.211
6	H	0.211

	x	y	z	Total
	0.000	0.000	-3.693	3.693
CHELPG
AIM
ESP

<r²>	50.901
(<r²>)^1/2	7.135

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

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

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