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	hartrees
Energy at 0K	-139.848153
Energy at 298.15K	-139.850249
HF Energy	-139.848153
Nuclear repulsion energy	54.615730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3684	3643	108.98
2	A'	3099	3065	8.96
3	A'	1766	1746	341.05
4	A'	1306	1291	6.88
5	A'	952	942	141.35
6	A'	924	914	15.01
7	A'	609	602	94.07
8	A'	347	343	16.09
9	A"	3173	3138	0.87
10	A"	764	755	49.07
11	A"	595	589	90.41
12	A"	319	315	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.040	1.396	0.000
B2	0.040	0.003	0.000
O3	0.040	-1.326	0.000
H4	0.040	1.975	0.925
H5	0.040	1.975	-0.925
H6	-0.843	-1.735	0.000

	C1	B2	O3	H4	H5	H6
C1		1.3924	2.7217	1.0907	1.0907	3.2536
B2	1.3924		1.3293	2.1772	2.1772	1.9504
O3	2.7217	1.3293		3.4275	3.4275	0.9738
H4	1.0907	2.1772	3.4275		1.8491	3.9242
H5	1.0907	2.1772	3.4275	1.8491		3.9242
H6	3.2536	1.9504	0.9738	3.9242	3.9242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	122.042
B2	C1	H5	122.042	B2	O3	H6	114.877
H4	C1	H5	115.915

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

using model chemistry: PBEPBE/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	-0.543
2	B	0.337
3	O	-0.377
4	H	0.138
5	H	0.138
6	H	0.307

	x	y	z	Total
	-1.631	-1.693	0.000	2.351
CHELPG
AIM
ESP

	x	y	z
x	3.949	0.172	0.000
y	0.172	6.832	0.000
z	0.000	0.000	3.134

<r²>	50.197
(<r²>)^1/2	7.085

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

using model chemistry: PBEPBE/TZVP

States and conformations

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