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	hartrees
Energy at 0K	-139.923112
Energy at 298.15K	-139.925592
HF Energy	-139.923112
Nuclear repulsion energy	54.017010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2984	2965	0.08
2	A₁	1960	1947	178.73
3	A₁	1283	1274	15.09
4	A₁	809	803	0.00
5	E	3058	3038	0.20
5	E	3058	3038	0.20
6	E	1403	1393	5.87
6	E	1403	1393	5.87
7	E	880	874	21.94
7	E	880	874	21.94
8	E	348	346	8.67
8	E	348	346	8.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.296
B2	0.000	0.000	0.237
O3	0.000	0.000	1.455
H4	0.000	1.028	-1.684
H5	0.890	-0.514	-1.684
H6	-0.890	-0.514	-1.684

	C1	B2	O3	H4	H5	H6
C1		1.5335	2.7513	1.0984	1.0984	1.0984
B2	1.5335		1.2179	2.1788	2.1788	2.1788
O3	2.7513	1.2179		3.3030	3.3030	3.3030
H4	1.0984	2.1788	3.3030		1.7800	1.7800
H5	1.0984	2.1788	3.3030	1.7800		1.7800
H6	1.0984	2.1788	3.3030	1.7800	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.667
B2	C1	H5	110.667	B2	C1	H6	110.667
H4	C1	H5	108.249	H4	C1	H6	108.249
H5	C1	H6	108.249

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

using model chemistry: PBEPBE/aug-cc-pVTZ

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	-0.431
2	B	0.096
3	O	-0.354
4	H	0.229
5	H	0.229
6	H	0.229

	x	y	z	Total
	0.000	0.000	-3.646	3.646
CHELPG
AIM
ESP

<r²>	50.582
(<r²>)^1/2	7.112

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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