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	hartrees
Energy at 0K	-139.904617
Energy at 298.15K	-139.907117
HF Energy	-139.904617
Nuclear repulsion energy	54.033680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2988	2957	0.06
2	A₁	1978	1957	155.32
3	A₁	1312	1298	24.51
4	A₁	812	804	0.01
5	E	3063	3031	1.60
5	E	3063	3031	1.60
6	E	1432	1417	8.97
6	E	1432	1417	8.97
7	E	895	885	26.82
7	E	895	885	26.82
8	E	356	353	6.04
8	E	356	353	6.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.294
B2	0.000	0.000	0.238
O3	0.000	0.000	1.454
H4	0.000	1.028	-1.688
H5	0.890	-0.514	-1.688
H6	-0.890	-0.514	-1.688

	C1	B2	O3	H4	H5	H6
C1		1.5326	2.7486	1.1003	1.1003	1.1003
B2	1.5326		1.2160	2.1830	2.1830	2.1830
O3	2.7486	1.2160		3.3058	3.3058	3.3058
H4	1.1003	2.1830	3.3058		1.7798	1.7798
H5	1.1003	2.1830	3.3058	1.7798		1.7798
H6	1.1003	2.1830	3.3058	1.7798	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.949
B2	C1	H5	110.949	B2	C1	H6	110.949
H4	C1	H5	107.954	H4	C1	H6	107.954
H5	C1	H6	107.954

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

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.874
2	B	0.329
3	O	-0.219
4	H	0.255
5	H	0.255
6	H	0.255

	x	y	z	Total
	0.000	0.000	-3.381	3.381
CHELPG
AIM
ESP

<r²>	50.431
(<r²>)^1/2	7.101

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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