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	hartrees
Energy at 0K	-139.892184
Energy at 298.15K	-139.894363
HF Energy	-139.751968
Nuclear repulsion energy	54.931245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3828	3653	153.04
2	A'	3186	3041	7.88
3	A'	1800	1718	382.55
4	A'	1374	1311	3.48
5	A'	991	946	166.00
6	A'	945	902	9.45
7	A'	641	612	97.11
8	A'	363	347	17.21
9	A"	3264	3115	0.32
10	A"	796	760	53.36
11	A"	603	576	98.94
12	A"	332	317	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.040	1.390	0.000
B2	0.040	0.004	0.000
O3	0.040	-1.319	0.000
H4	0.040	1.960	0.918
H5	0.040	1.960	-0.918
H6	-0.835	-1.724	0.000

	C1	B2	O3	H4	H5	H6
C1		1.3865	2.7096	1.0809	1.0809	3.2350
B2	1.3865		1.3231	2.1613	2.1613	1.9367
O3	2.7096	1.3231		3.4058	3.4058	0.9639
H4	1.0809	2.1613	3.4058		1.8367	3.8967
H5	1.0809	2.1613	3.4058	1.8367		3.8967
H6	3.2350	1.9367	0.9639	3.8967	3.8967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	121.827
B2	C1	H5	121.827	B2	O3	H6	114.838
H4	C1	H5	116.346

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

using model chemistry: B2PLYP/TZVP

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	-0.534
2	B	0.385
3	O	-0.422
4	H	0.129
5	H	0.129
6	H	0.313

	x	y	z	Total
	-1.657	-1.720	0.000	2.389
CHELPG
AIM
ESP

	x	y	z
x	3.878	0.168	0.000
y	0.168	6.518	0.000
z	0.000	0.000	3.001

<r²>	49.889
(<r²>)^1/2	7.063

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

using model chemistry: B2PLYP/TZVP

States and conformations

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