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	hartrees
Energy at 0K	-139.945226
Energy at 298.15K	-139.947327
HF Energy	-139.945226
Nuclear repulsion energy	54.754159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3743	3695	104.97
2	A'	3101	3061	5.30
3	A'	1751	1728	359.93
4	A'	1326	1309	4.20
5	A'	978	965	152.94
6	A'	921	909	15.57
7	A'	609	601	76.36
8	A'	346	341	10.52
9	A"	3173	3132	0.01
10	A"	772	762	29.46
11	A"	586	578	79.01
12	A"	322	318	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	1.262	-0.596	0.000
B2	0.000	-0.011	0.000
O3	-1.231	0.482	0.000
H4	1.787	-0.834	0.921
H5	1.787	-0.834	-0.921
H6	-1.301	1.445	0.000

	C1	B2	O3	H4	H5	H6
C1		1.3915	2.7160	1.0860	1.0860	3.2765
B2	1.3915		1.3255	2.1722	2.1722	1.9520
O3	2.7160	1.3255		3.4182	3.4182	0.9658
H4	1.0860	2.1722	3.4182		1.8413	3.9464
H5	1.0860	2.1722	3.4182	1.8413		3.9464
H6	3.2765	1.9520	0.9658	3.9464	3.9464

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	173.667	B2	C1	H4	121.952
B2	C1	H5	121.952	B2	O3	H6	116.154
H4	C1	H5	116.000

All results from a given calculation for CH₂BOH (hydroxy(methylene)borane)

using model chemistry: B97D3/6-311+G(3df,2p)

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	-1.000
2	B	0.780
3	O	-0.294
4	H	0.140
5	H	0.140
6	H	0.233

	x	y	z	Total
	-1.120	2.038	0.000	2.326
CHELPG
AIM
ESP

	x	y	z
x	6.669	-0.929	0.000
y	-0.929	5.532	0.000
z	0.000	0.000	3.983

<r²>	50.143
(<r²>)^1/2	7.081

All results from a given calculation for CH2BOH (hydroxy(methylene)borane)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₂BOH (hydroxy(methylene)borane)