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	hartrees
Energy at 0K	-139.931884
Energy at 298.15K	-139.934420
HF Energy	-139.789590
Nuclear repulsion energy	54.033203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3073	3073	0.00
2	A₁	1978	1978	168.29
3	A₁	1327	1327	10.37
4	A₁	820	820	0.10
5	E	3159	3159	0.96
5	E	3159	3159	0.96
6	E	1443	1443	5.03
6	E	1443	1443	5.07
7	E	911	911	21.52
7	E	911	911	21.50
8	E	362	362	11.85
8	E	362	362	11.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.298
B2	0.000	0.000	0.238
O3	0.000	0.000	1.455
H4	0.000	1.028	-1.681
H5	0.891	-0.514	-1.681
H6	-0.891	-0.514	-1.681

	C1	B2	O3	H4	H5	H6
C1		1.5361	2.7522	1.0976	1.0976	1.0976
B2	1.5361		1.2161	2.1777	2.1777	2.1777
O3	2.7522	1.2161		3.2999	3.2999	3.2999
H4	1.0976	2.1777	3.2999		1.7814	1.7814
H5	1.0976	2.1777	3.2999	1.7814		1.7814
H6	1.0976	2.1777	3.2999	1.7814	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.445
B2	C1	H5	110.445	B2	C1	H6	110.445
H4	C1	H5	108.480	H4	C1	H6	108.480
H5	C1	H6	108.480

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

using model chemistry: B2PLYP/aug-cc-pVDZ

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	0.830
2	B	0.091
3	O	-0.157
4	H	-0.254
5	H	-0.254
6	H	-0.254

	x	y	z	Total
	0.000	0.000	-3.661	3.661
CHELPG
AIM
ESP

<r²>	50.711
(<r²>)^1/2	7.121

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

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

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