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	hartrees
Energy at 0K	-26.284951
Energy at 298.15K	-26.287453
HF Energy	-26.284951
Nuclear repulsion energy	28.144285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3061	2956	0.02
2	A₁	2013	1944	222.88
3	A₁	1357	1310	22.57
4	A₁	810	783	0.68
5	E	3142	3034	6.50
5	E	3142	3034	6.51
6	E	1471	1421	9.35
6	E	1471	1421	9.35
7	E	919	888	24.19
7	E	919	888	24.19
8	E	355	342	9.73
8	E	355	342	9.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.311
B2	0.000	0.000	0.244
O3	0.000	0.000	1.465
H4	0.000	1.033	-1.694
H5	0.895	-0.517	-1.694
H6	-0.895	-0.517	-1.694

	C1	B2	O3	H4	H5	H6
C1		1.5550	2.7758	1.1021	1.1021	1.1021
B2	1.5550		1.2208	2.1964	2.1964	2.1964
O3	2.7758	1.2208		3.3237	3.3237	3.3237
H4	1.1021	2.1964	3.3237		1.7898	1.7898
H5	1.1021	2.1964	3.3237	1.7898		1.7898
H6	1.1021	2.1964	3.3237	1.7898	1.7898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.346
B2	C1	H5	110.346	B2	C1	H6	110.346
H4	C1	H5	108.583	H4	C1	H6	108.583
H5	C1	H6	108.583

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

using model chemistry: B3LYP/CEP-31G*

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	-0.305
2	B	-0.173
3	O	-0.130
4	H	0.203
5	H	0.203
6	H	0.203

	x	y	z	Total
	0.000	0.000	-3.756	3.756
CHELPG
AIM
ESP

<r²>	43.090
(<r²>)^1/2	6.564

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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