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	hartrees
Energy at 0K	-140.012546
Energy at 298.15K	-140.015046
HF Energy	-140.012546
Nuclear repulsion energy	53.936102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2977	2960	0.04
2	A₁	1967	1957	135.46
3	A₁	1304	1297	11.38
4	A₁	805	801	0.10
5	E	3045	3028	1.66
5	E	3045	3028	1.66
6	E	1423	1415	4.60
6	E	1423	1415	4.60
7	E	893	888	19.62
7	E	893	888	19.62
8	E	357	355	6.99
8	E	357	355	6.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.298
B2	0.000	0.000	0.240
O3	0.000	0.000	1.457
H4	0.000	1.029	-1.690
H5	0.891	-0.514	-1.690
H6	-0.891	-0.514	-1.690

	C1	B2	O3	H4	H5	H6
C1		1.5387	2.7556	1.1009	1.1009	1.1009
B2	1.5387		1.2169	2.1873	2.1873	2.1873
O3	2.7556	1.2169		3.3111	3.3111	3.3111
H4	1.1009	2.1873	3.3111		1.7822	1.7822
H5	1.1009	2.1873	3.3111	1.7822		1.7822
H6	1.1009	2.1873	3.3111	1.7822	1.7822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.833
B2	C1	H5	110.833	B2	C1	H6	110.833
H4	C1	H5	108.076	H4	C1	H6	108.076
H5	C1	H6	108.076

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

using model chemistry: BLYP/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	-0.524
2	B	0.056
3	O	0.026
4	H	0.147
5	H	0.147
6	H	0.147

	x	y	z	Total
	0.000	0.000	-3.235	3.235
CHELPG
AIM
ESP

<r²>	50.363
(<r²>)^1/2	7.097

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

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

States and conformations

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