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	hartrees
Energy at 0K	-140.046841
Energy at 298.15K	-140.049396
HF Energy	-140.046841
Nuclear repulsion energy	54.467798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3072	2939	0.04
2	A₁	2059	1970	198.88
3	A₁	1341	1283	20.51
4	A₁	833	797	0.08
5	E	3155	3018	0.56
5	E	3155	3018	0.56
6	E	1459	1396	7.92
6	E	1459	1396	7.92
7	E	918	878	29.22
7	E	918	878	29.21
8	E	368	352	9.95
8	E	368	352	9.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.287
B2	0.000	0.000	0.240
O3	0.000	0.000	1.442
H4	0.000	1.022	-1.671
H5	0.885	-0.511	-1.671
H6	-0.885	-0.511	-1.671

	C1	B2	O3	H4	H5	H6
C1		1.5272	2.7297	1.0914	1.0914	1.0914
B2	1.5272		1.2025	2.1666	2.1666	2.1666
O3	2.7297	1.2025		3.2764	3.2764	3.2764
H4	1.0914	2.1666	3.2764		1.7699	1.7699
H5	1.0914	2.1666	3.2764	1.7699		1.7699
H6	1.0914	2.1666	3.2764	1.7699	1.7699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.559
B2	C1	H5	110.559	B2	C1	H6	110.559
H4	C1	H5	108.362	H4	C1	H6	108.362
H5	C1	H6	108.362

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

using model chemistry: mPW1PW91/6-311G**

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	-0.526
2	B	0.311
3	O	-0.268
4	H	0.161
5	H	0.161
6	H	0.161

	x	y	z	Total
	0.000	0.000	-3.560	3.560
CHELPG
AIM
ESP

<r²>	49.766
(<r²>)^1/2	7.054

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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