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	hartrees
Energy at 0K	-139.815176
Energy at 298.15K	-139.817256
HF Energy	-139.815176
Nuclear repulsion energy	54.440098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3674	3652	104.36
2	A'	3104	3085	8.84
3	A'	1759	1748	341.59
4	A'	1282	1274	5.53
5	A'	991	985	130.04
6	A'	913	908	16.81
7	A'	607	603	73.77
8	A'	342	340	13.61
9	A"	3188	3168	0.48
10	A"	749	744	26.63
11	A"	589	585	73.72
12	A"	312	310	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.040	1.400	0.000
B2	0.040	0.003	0.000
O3	0.040	-1.331	0.000
H4	0.040	1.980	0.931
H5	0.040	1.980	-0.931
H6	-0.850	-1.729	0.000

	C1	B2	O3	H4	H5	H6
C1		1.3966	2.7303	1.0970	1.0970	3.2533
B2	1.3966		1.3338	2.1851	2.1851	1.9479
O3	2.7303	1.3338		3.4390	3.4390	0.9757
H4	1.0970	2.1851	3.4390		1.8620	3.9266
H5	1.0970	2.1851	3.4390	1.8620		3.9266
H6	3.2533	1.9479	0.9757	3.9266	3.9266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	121.931
B2	C1	H5	121.931	B2	O3	H6	114.119
H4	C1	H5	116.139

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	0.640
2	B	0.050
3	O	-0.170
4	H	-0.355
5	H	-0.355
6	H	0.191

	x	y	z	Total
	-1.454	-1.707	0.000	2.242
CHELPG
AIM
ESP

	x	y	z
x	5.055	0.166	0.000
y	0.166	7.290	0.000
z	0.000	0.000	4.126

<r²>	50.546
(<r²>)^1/2	7.110

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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