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	hartrees
Energy at 0K	-140.059903
Energy at 298.15K	-140.062415
HF Energy	-140.059903
Nuclear repulsion energy	54.029873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3057	2942	0.27
2	A₁	2000	1925	198.04
3	A₁	1357	1306	15.63
4	A₁	813	782	0.08
5	E	3138	3020	1.64
5	E	3138	3020	1.64
6	E	1478	1422	6.91
6	E	1478	1422	6.90
7	E	922	887	24.23
7	E	922	887	24.23
8	E	353	340	11.15
8	E	353	340	11.15

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	1.456
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		1.5392	2.7551	1.0943	1.0943	1.0943
B2	1.5392		1.2158	2.1793	2.1793	2.1793
O3	2.7551	1.2158		3.3022	3.3022	3.3022
H4	1.0943	2.1793	3.3022		1.7747	1.7747
H5	1.0943	2.1793	3.3022	1.7747		1.7748
H6	1.0943	2.1793	3.3022	1.7747	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.553
B2	C1	H5	110.553	B2	C1	H6	110.553
H4	C1	H5	108.368	H4	C1	H6	108.368
H5	C1	H6	108.368

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

using model chemistry: TPSSh/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	-0.670
2	B	0.640
3	O	-0.560
4	H	0.197
5	H	0.197
6	H	0.197

	x	y	z	Total
	0.000	0.000	-3.731	3.731
CHELPG
AIM
ESP

<r²>	50.620
(<r²>)^1/2	7.115

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

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

States and conformations

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