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	hartrees
Energy at 0K	-139.963448
Energy at 298.15K
HF Energy	-139.808265
Nuclear repulsion energy	54.284139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3078	3078	0.17
2	A₁	2019	2019	142.86
3	A₁	1379	1379	21.54
4	A₁	823	823	0.03
5	E	3155	3155	2.25
5	E	3155	3155	2.25
6	E	1499	1499	8.61
6	E	1499	1499	8.61
7	E	939	939	26.51
7	E	939	939	26.51
8	E	369	369	9.34
8	E	369	369	9.34

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	1.449
H4	0.000	1.020	-1.679
H5	0.883	-0.510	-1.679
H6	-0.883	-0.510	-1.679

	C1	B2	O3	H4	H5	H6
C1		1.5333	2.7414	1.0907	1.0907	1.0907
B2	1.5333		1.2081	2.1738	2.1738	2.1738
O3	2.7414	1.2081		3.2898	3.2898	3.2898
H4	1.0907	2.1738	3.2898		1.7667	1.7667
H5	1.0907	2.1738	3.2898	1.7667		1.7667
H6	1.0907	2.1738	3.2898	1.7667	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.742
B2	C1	H5	110.742	B2	C1	H6	110.742
H4	C1	H5	108.171	H4	C1	H6	108.171
H5	C1	H6	108.171

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for CH3BO (Borane, methyloxo-)

using model chemistry: B2PLYP=FULLultrafine/6-311G*

States and conformations

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