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	hartrees
Energy at 0K	-140.034268
Energy at 298.15K	-140.036463
HF Energy	-140.034268
Nuclear repulsion energy	54.958970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3793	3655	135.77
2	A'	3157	3041	7.59
3	A'	1799	1733	392.74
4	A'	1363	1313	4.23
5	A'	977	941	171.83
6	A'	946	911	6.43
7	A'	664	640	98.79
8	A'	368	355	16.56
9	A"	3227	3109	0.23
10	A"	797	768	54.72
11	A"	600	578	99.42
12	A"	335	323	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.039	1.388	0.000
B2	0.039	0.004	0.000
O3	0.039	-1.317	0.000
H4	0.039	1.963	0.918
H5	0.039	1.963	-0.918
H6	-0.828	-1.741	0.000

	C1	B2	O3	H4	H5	H6
C1		1.3843	2.7054	1.0827	1.0827	3.2471
B2	1.3843		1.3210	2.1631	2.1631	1.9484
O3	2.7054	1.3210		3.4058	3.4058	0.9651
H4	1.0827	2.1631	3.4058		1.8355	3.9129
H5	1.0827	2.1631	3.4058	1.8355		3.9129
H6	3.2471	1.9484	0.9651	3.9129	3.9129

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	122.044
B2	C1	H5	122.044	B2	O3	H6	116.053
H4	C1	H5	115.911

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

using model chemistry: B3LYPultrafine/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	-0.550
2	B	0.405
3	O	-0.428
4	H	0.130
5	H	0.130
6	H	0.313

	x	y	z	Total
	-1.645	-1.738	0.000	2.393
CHELPG
AIM
ESP

	x	y	z
x	3.899	0.170	0.000
y	0.170	6.579	0.000
z	0.000	0.000	3.020

<r²>	49.809
(<r²>)^1/2	7.058

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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