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	hartrees
Energy at 0K	-139.850453
Energy at 298.15K	-139.852548
HF Energy	-139.850453
Nuclear repulsion energy	54.681041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3687	3661	102.69
2	A'	3096	3074	8.27
3	A'	1767	1755	316.81
4	A'	1302	1293	6.77
5	A'	974	968	136.29
6	A'	925	919	20.69
7	A'	600	596	74.51
8	A'	346	344	14.01
9	A"	3168	3146	0.46
10	A"	757	752	34.28
11	A"	601	596	74.10
12	A"	316	314	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.040	1.394	0.000
B2	0.040	0.003	0.000
O3	0.040	-1.324	0.000
H4	0.040	1.972	0.924
H5	0.040	1.972	-0.924
H6	-0.843	-1.731	0.000

	C1	B2	O3	H4	H5	H6
C1		1.3910	2.7186	1.0897	1.0897	3.2475
B2	1.3910		1.3276	2.1745	2.1745	1.9461
O3	2.7186	1.3276		3.4231	3.4231	0.9725
H4	1.0897	2.1745	3.4231		1.8483	3.9169
H5	1.0897	2.1745	3.4231	1.8483		3.9169
H6	3.2475	1.9461	0.9725	3.9169	3.9169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	121.995
B2	C1	H5	121.995	B2	O3	H6	114.702
H4	C1	H5	116.010

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.395
2	B	0.082
3	O	-0.167
4	H	0.122
5	H	0.122
6	H	0.235

	x	y	z	Total
	-1.505	-1.733	0.000	2.295
CHELPG
AIM
ESP

	x	y	z
x	3.984	0.180	0.000
y	0.180	6.707	0.000
z	0.000	0.000	3.533

<r²>	49.989
(<r²>)^1/2	7.070

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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