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	hartrees
Energy at 0K	-139.021247
Energy at 298.15K	-139.023412
HF Energy	-139.021247
Nuclear repulsion energy	53.938570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3356	3325	29.59
2	A'	3093	3064	5.87
3	A'	1810	1794	194.72
4	A'	1367	1355	14.72
5	A'	970	961	132.01
6	A'	916	908	83.36
7	A'	694	688	120.05
8	A'	333	330	19.46
9	A"	3162	3134	0.01
10	A"	810	803	56.47
11	A"	650	644	96.88
12	A"	315	312	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.041	1.410	0.000
B2	0.041	0.013	0.000
O3	0.041	-1.339	0.000
H4	0.041	1.995	0.926
H5	0.041	1.995	-0.926
H6	-0.851	-1.802	0.000

	C1	B2	O3	H4	H5	H6
C1		1.3974	2.7496	1.0956	1.0956	3.3341
B2	1.3974		1.3521	2.1882	2.1882	2.0224
O3	2.7496	1.3521		3.4608	3.4608	1.0045
H4	1.0956	2.1882	3.4608		1.8527	4.0094
H5	1.0956	2.1882	3.4608	1.8527		4.0094
H6	3.3341	2.0224	1.0045	4.0094	4.0094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	122.273
B2	C1	H5	122.273	B2	O3	H6	117.462
H4	C1	H5	115.455

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

using model chemistry: PBEPBEultrafine/3-21G

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	-0.787
2	B	0.505
3	O	-0.504
4	H	0.200
5	H	0.200
6	H	0.386

	x	y	z	Total
	-1.892	-1.680	0.000	2.531
CHELPG
AIM
ESP

	x	y	z
x	2.114	0.341	0.000
y	0.341	6.051	0.000
z	0.000	0.000	2.413

<r²>	50.621
(<r²>)^1/2	7.115

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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