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	hartrees
Energy at 0K	-139.033372
Energy at 298.15K	-139.035630
HF Energy	-139.033372
Nuclear repulsion energy	54.360316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3578	3436	77.96
2	A'	3182	3056	7.42
3	A'	1867	1793	251.03
4	A'	1414	1358	13.57
5	A'	983	944	120.53
6	A'	945	908	144.93
7	A'	758	728	136.36
8	A'	357	343	22.26
9	A"	3255	3126	0.13
10	A"	842	809	73.05
11	A"	651	625	112.85
12	A"	329	316	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.039	1.401	0.000
B2	0.039	0.013	0.000
O3	0.039	-1.328	0.000
H4	0.039	1.981	0.920
H5	0.039	1.981	-0.920
H6	-0.825	-1.809	0.000

	C1	B2	O3	H4	H5	H6
C1		1.3881	2.7298	1.0874	1.0874	3.3244
B2	1.3881		1.3417	2.1720	2.1720	2.0166
O3	2.7298	1.3417		3.4347	3.4347	0.9887
H4	1.0874	2.1720	3.4347		1.8404	3.9942
H5	1.0874	2.1720	3.4347	1.8404		3.9942
H6	3.3244	2.0166	0.9887	3.9942	3.9942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	122.193
B2	C1	H5	122.193	B2	O3	H6	119.068
H4	C1	H5	115.614

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

using model chemistry: PBE1PBE/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	-0.852
2	B	0.585
3	O	-0.570
4	H	0.215
5	H	0.215
6	H	0.406

	x	y	z	Total
	-1.939	-1.729	0.000	2.598
CHELPG
AIM
ESP

	x	y	z
x	2.049	0.307	0.000
y	0.307	5.764	0.000
z	0.000	0.000	2.323

<r²>	50.105
(<r²>)^1/2	7.079

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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