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	hartrees
Energy at 0K	-140.042897
Energy at 298.15K	-140.045081
HF Energy	-140.042897
Nuclear repulsion energy	55.028963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3809	3667	134.64
2	A'	3157	3039	7.50
3	A'	1796	1729	377.10
4	A'	1361	1310	4.04
5	A'	994	956	170.12
6	A'	946	911	11.65
7	A'	657	632	83.76
8	A'	369	355	12.32
9	A"	3228	3108	0.25
10	A"	792	763	38.24
11	A"	596	574	86.34
12	A"	333	321	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	1.320	0.432	0.000
B2	0.000	0.017	0.000
O3	-1.215	-0.495	0.000
H4	1.875	0.572	0.918
H5	1.875	0.572	-0.918
H6	-1.944	0.134	0.000

	C1	B2	O3	H4	H5	H6
C1		1.3835	2.6992	1.0815	1.0815	3.2773
B2	1.3835		1.3187	2.1598	2.1598	1.9476
O3	2.6992	1.3187		3.3953	3.3953	0.9624
H4	1.0815	2.1598	3.3953		1.8354	3.9519
H5	1.0815	2.1598	3.3953	1.8354		3.9519
H6	3.2773	1.9476	0.9624	3.9519	3.9519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	174.650	B2	C1	H4	121.887
B2	C1	H5	121.887	B2	O3	H6	116.390
H4	C1	H5	116.101

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.234
2	B	0.013
3	O	-0.214
4	H	0.103
5	H	0.103
6	H	0.229

	x	y	z	Total
	-1.328	1.964	0.000	2.371
CHELPG
AIM
ESP

	x	y	z
x	6.326	-0.842	0.000
y	-0.842	4.568	0.000
z	0.000	0.000	3.469

<r²>	49.689
(<r²>)^1/2	7.049

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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