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	hartrees
Energy at 0K	-139.204960
Energy at 298.15K	-139.207206
HF Energy	-139.204960
Nuclear repulsion energy	54.324340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3498	3375	52.78
2	A'	3159	3049	4.68
3	A'	1851	1786	237.28
4	A'	1422	1372	10.69
5	A'	982	948	136.57
6	A'	940	907	116.93
7	A'	749	723	118.99
8	A'	350	338	20.58
9	A"	3224	3111	0.08
10	A"	845	815	63.15
11	A"	653	630	108.09
12	A"	328	316	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	-1.811	0.000

	C1	B2	O3	H4	H5	H6
C1		1.3879	2.7309	1.0868	1.0868	3.3275
B2	1.3879		1.3430	2.1726	2.1726	2.0203
O3	2.7309	1.3430		3.4369	3.4369	0.9925
H4	1.0868	2.1726	3.4369		1.8369	3.9982
H5	1.0868	2.1726	3.4369	1.8369		3.9982
H6	3.3275	2.0203	0.9925	3.9982	3.9982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	122.317
B2	C1	H5	122.317	B2	O3	H6	119.012
H4	C1	H5	115.365

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

using model chemistry: B3LYPultrafine/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	-1.711	0.000	2.562
CHELPG
AIM
ESP

	x	y	z
x	2.049	0.328	0.000
y	0.328	5.842	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: B3LYPultrafine/3-21G

States and conformations

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