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	hartrees
Energy at 0K	-139.929778
Energy at 298.15K	-139.932320
HF Energy	-139.929778
Nuclear repulsion energy	54.408034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3065	2945	0.36
2	A₁	2047	1967	201.67
3	A₁	1328	1276	17.52
4	A₁	830	798	0.02
5	E	3147	3024	0.16
5	E	3147	3024	0.16
6	E	1448	1392	5.94
6	E	1448	1392	5.94
7	E	909	874	26.77
7	E	909	874	26.77
8	E	364	349	10.84
8	E	364	349	10.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.289
B2	0.000	0.000	0.240
O3	0.000	0.000	1.444
H4	0.000	1.022	-1.672
H5	0.885	-0.511	-1.672
H6	-0.885	-0.511	-1.672

	C1	B2	O3	H4	H5	H6
C1		1.5289	2.7337	1.0911	1.0911	1.0911
B2	1.5289		1.2047	2.1671	2.1671	2.1671
O3	2.7337	1.2047		3.2791	3.2791	3.2791
H4	1.0911	2.1671	3.2791		1.7701	1.7701
H5	1.0911	2.1671	3.2791	1.7701		1.7701
H6	1.0911	2.1671	3.2791	1.7701	1.7701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.500
B2	C1	H5	110.500	B2	C1	H6	110.500
H4	C1	H5	108.423	H4	C1	H6	108.423
H5	C1	H6	108.423

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

using model chemistry: PBE1PBE/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	-0.303
2	B	0.089
3	O	-0.193
4	H	0.136
5	H	0.136
6	H	0.136

	x	y	z	Total
	0.000	0.000	-3.693	3.693
CHELPG
AIM
ESP

<r²>	49.920
(<r²>)^1/2	7.065

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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