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	hartrees
Energy at 0K	-139.204957
Energy at 298.15K	-139.207203
HF Energy	-139.204957
Nuclear repulsion energy	54.324093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3499	3377	52.80
2	A'	3160	3049	4.68
3	A'	1852	1787	237.25
4	A'	1423	1373	10.69
5	A'	982	948	137.27
6	A'	940	907	116.14
7	A'	750	724	119.00
8	A'	349	337	20.66
9	A"	3225	3112	0.08
10	A"	845	816	63.18
11	A"	653	630	108.02
12	A"	328	317	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.039	1.402	0.000
B2	0.039	0.014	0.000
O3	0.039	-1.329	0.000
H4	0.039	1.983	0.918
H5	0.039	1.983	-0.918
H6	-0.829	-1.810	0.000

	C1	B2	O3	H4	H5	H6
C1		1.3879	2.7310	1.0868	1.0868	3.3273
B2	1.3879		1.3430	2.1726	2.1726	2.0201
O3	2.7310	1.3430		3.4370	3.4370	0.9925
H4	1.0868	2.1726	3.4370		1.8368	3.9981
H5	1.0868	2.1726	3.4370	1.8368		3.9981
H6	3.3273	2.0201	0.9925	3.9981	3.9981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	122.320
B2	C1	H5	122.320	B2	O3	H6	118.993
H4	C1	H5	115.360

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

using model chemistry: B3LYP/3-21G

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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Number	Element	Mulliken
1	C	-0.763
2	B	0.540
3	O	-0.541
4	H	0.187
5	H	0.187
6	H	0.390

	x	y	z	Total
	-1.907	-1.710	0.000	2.562
CHELPG
AIM
ESP

	x	y	z
x	2.049	0.328	0.000
y	0.328	5.841	0.000
z	0.000	0.000	2.329

<r²>	50.167
(<r²>)^1/2	7.083

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

using model chemistry: B3LYP/3-21G

States and conformations

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