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	hartrees
Energy at 0K	-139.856262
Energy at 298.15K	-139.858448
HF Energy	-139.856262
Nuclear repulsion energy	55.028106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3859	3703	153.30
2	A'	3180	3051	10.26
3	A'	1819	1745	401.94
4	A'	1352	1297	5.41
5	A'	979	940	174.09
6	A'	954	915	2.33
7	A'	656	630	103.13
8	A'	372	357	17.56
9	A"	3259	3127	1.16
10	A"	788	756	59.14
11	A"	597	573	97.17
12	A"	330	316	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.040	1.387	0.000
B2	0.040	0.003	0.000
O3	0.040	-1.316	0.000
H4	0.040	1.959	0.920
H5	0.040	1.959	-0.920
H6	-0.830	-1.727	0.000

	C1	B2	O3	H4	H5	H6
C1		1.3843	2.7026	1.0836	1.0836	3.2329
B2	1.3843		1.3182	2.1624	2.1624	1.9358
O3	2.7026	1.3182		3.4019	3.4019	0.9622
H4	1.0836	2.1624	3.4019		1.8399	3.8976
H5	1.0836	2.1624	3.4019	1.8399		3.8976
H6	3.2329	1.9358	0.9622	3.8976	3.8976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	121.898
B2	C1	H5	121.898	B2	O3	H6	115.292
H4	C1	H5	116.203

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

using model chemistry: PBE1PBE/TZVP

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	-0.558
2	B	0.363
3	O	-0.406
4	H	0.143
5	H	0.143
6	H	0.314

	x	y	z	Total
	-1.646	-1.739	0.000	2.394
CHELPG
AIM
ESP

	x	y	z
x	3.827	0.162	0.000
y	0.162	6.474	0.000
z	0.000	0.000	2.991

<r²>	49.583
(<r²>)^1/2	7.042

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

using model chemistry: PBE1PBE/TZVP

States and conformations

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