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	hartrees
Energy at 0K	-139.981365
Energy at 298.15K	-139.983887
HF Energy	-139.981365
Nuclear repulsion energy	54.298790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3096	2956	0.11
2	A₁	2062	1969	181.08
3	A₁	1366	1305	22.07
4	A₁	829	791	0.12
5	E	3183	3039	0.51
5	E	3183	3039	0.51
6	E	1489	1421	7.84
6	E	1489	1421	7.84
7	E	923	881	29.40
7	E	923	881	29.40
8	E	355	339	9.44
8	E	355	339	9.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.293
B2	0.000	0.000	0.241
O3	0.000	0.000	1.448
H4	0.000	1.022	-1.676
H5	0.885	-0.511	-1.676
H6	-0.885	-0.511	-1.676

	C1	B2	O3	H4	H5	H6
C1		1.5334	2.7404	1.0918	1.0918	1.0918
B2	1.5334		1.2070	2.1721	2.1721	2.1721
O3	2.7404	1.2070		3.2865	3.2865	3.2865
H4	1.0918	2.1721	3.2865		1.7709	1.7709
H5	1.0918	2.1721	3.2865	1.7709		1.7709
H6	1.0918	2.1721	3.2865	1.7709	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.540
B2	C1	H5	110.540	B2	C1	H6	110.540
H4	C1	H5	108.382	H4	C1	H6	108.382
H5	C1	H6	108.382

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

using model chemistry: B1B95/6-31G**

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	-0.699
2	B	0.371
3	O	-0.318
4	H	0.215
5	H	0.215
6	H	0.215

	x	y	z	Total
	0.000	0.000	-3.434	3.434
CHELPG
AIM
ESP

<r²>	49.804
(<r²>)^1/2	7.057

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

using model chemistry: B1B95/6-31G**

States and conformations

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