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	hartrees
Energy at 0K	-139.941246
Energy at 298.15K	-139.943802
HF Energy	-139.785200
Nuclear repulsion energy	54.261563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3086	2947	0.06
2	A₁	2021	1930	131.05
3	A₁	1351	1290	12.70
4	A₁	827	789	0.02
5	E	3170	3027	0.51
5	E	3170	3027	0.51
6	E	1477	1411	5.36
6	E	1477	1411	5.36
7	E	922	880	23.01
7	E	922	880	23.01
8	E	370	354	9.71
8	E	370	354	9.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.294
B2	0.000	0.000	0.240
O3	0.000	0.000	1.449
H4	0.000	1.022	-1.677
H5	0.885	-0.511	-1.677
H6	-0.885	-0.511	-1.677

	C1	B2	O3	H4	H5	H6
C1		1.5341	2.7429	1.0912	1.0912	1.0912
B2	1.5341		1.2088	2.1723	2.1723	2.1723
O3	2.7429	1.2088		3.2885	3.2885	3.2885
H4	1.0912	2.1723	3.2885		1.7700	1.7700
H5	1.0912	2.1723	3.2885	1.7700		1.7700
H6	1.0912	2.1723	3.2885	1.7700	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.535
B2	C1	H5	110.535	B2	C1	H6	110.535
H4	C1	H5	108.387	H4	C1	H6	108.387
H5	C1	H6	108.387

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

using model chemistry: B2PLYP/6-31G(2df,p)

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	-0.559
2	B	0.071
3	O	-0.025
4	H	0.171
5	H	0.171
6	H	0.171

	x	y	z	Total
	0.000	0.000	-3.327	3.327
CHELPG
AIM
ESP

<r²>	49.960
(<r²>)^1/2	7.068

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

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

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