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	hartrees
Energy at 0K	-139.943598
Energy at 298.15K	-139.945790
HF Energy	-139.943598
Nuclear repulsion energy	55.115627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3877	3701	127.75
2	A'	3198	3053	8.35
3	A'	1841	1757	327.61
4	A'	1357	1295	4.54
5	A'	1009	963	156.10
6	A'	961	918	15.26
7	A'	644	615	82.37
8	A'	376	358	16.06
9	A"	3278	3129	0.32
10	A"	787	752	43.41
11	A"	614	586	78.41
12	A"	329	314	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.040	1.384	0.000
B2	0.040	0.002	0.000
O3	0.040	-1.314	0.000
H4	0.040	1.957	0.919
H5	0.040	1.957	-0.919
H6	-0.832	-1.716	0.000

	C1	B2	O3	H4	H5	H6
C1		1.3826	2.6985	1.0827	1.0827	3.2207
B2	1.3826		1.3159	2.1607	2.1607	1.9265
O3	2.6985	1.3159		3.3981	3.3981	0.9601
H4	1.0827	2.1607	3.3981		1.8371	3.8858
H5	1.0827	2.1607	3.3981	1.8371		3.8858
H6	3.2207	1.9265	0.9601	3.8858	3.8858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	121.962
B2	C1	H5	121.962	B2	O3	H6	114.748
H4	C1	H5	116.076

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.579
2	B	0.170
3	O	-0.234
4	H	0.150
5	H	0.150
6	H	0.344

	x	y	z	Total
	-1.519	-1.730	0.000	2.302
CHELPG
AIM
ESP

	x	y	z
x	2.864	0.203	0.000
y	0.203	5.914	0.000
z	0.000	0.000	2.979

<r²>	48.936
(<r²>)^1/2	6.995

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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