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	hartrees
Energy at 0K	-139.802954
Energy at 298.15K	-139.805042
HF Energy	-139.802954
Nuclear repulsion energy	54.678861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3695	3657	83.33
2	A'	3113	3081	8.01
3	A'	1789	1771	269.69
4	A'	1303	1290	6.16
5	A'	981	971	126.00
6	A'	931	921	21.77
7	A'	592	586	73.50
8	A'	344	340	14.74
9	A"	3189	3156	0.30
10	A"	762	754	33.73
11	A"	614	608	70.88
12	A"	314	311	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.040	1.394	0.000
B2	0.040	0.002	0.000
O3	0.040	-1.325	0.000
H4	0.040	1.973	0.925
H5	0.040	1.973	-0.925
H6	-0.848	-1.720	0.000

	C1	B2	O3	H4	H5	H6
C1		1.3917	2.7186	1.0913	1.0913	3.2383
B2	1.3917		1.3269	2.1774	2.1774	1.9381
O3	2.7186	1.3269		3.4254	3.4254	0.9726
H4	1.0913	2.1774	3.4254		1.8493	3.9100
H5	1.0913	2.1774	3.4254	1.8493		3.9100
H6	3.2383	1.9381	0.9726	3.9100	3.9100

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	122.083
B2	C1	H5	122.083	B2	O3	H6	113.992
H4	C1	H5	115.833

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.533
2	B	0.121
3	O	-0.174
4	H	0.131
5	H	0.131
6	H	0.325

	x	y	z	Total
	-1.491	-1.694	0.000	2.256
CHELPG
AIM
ESP

	x	y	z
x	2.911	0.233	0.000
y	0.233	6.199	0.000
z	0.000	0.000	3.075

<r²>	49.528
(<r²>)^1/2	7.038

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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