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	hartrees
Energy at 0K	-139.814556
Energy at 298.15K	-139.816742
HF Energy	-139.814556
Nuclear repulsion energy	55.086273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3874	3707	128.33
2	A'	3195	3057	9.25
3	A'	1841	1762	325.89
4	A'	1350	1292	4.77
5	A'	1007	964	155.41
6	A'	961	920	14.97
7	A'	639	612	82.20
8	A'	376	359	16.15
9	A"	3275	3134	0.49
10	A"	784	750	43.44
11	A"	614	587	77.77
12	A"	327	313	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.040	1.385	0.000
B2	0.040	0.001	0.000
O3	0.040	-1.315	0.000
H4	0.040	1.958	0.920
H5	0.040	1.958	-0.920
H6	-0.834	-1.714	0.000

	C1	B2	O3	H4	H5	H6
C1		1.3835	2.6997	1.0840	1.0840	3.2202
B2	1.3835		1.3162	2.1624	2.1624	1.9256
O3	2.6997	1.3162		3.4000	3.4000	0.9610
H4	1.0840	2.1624	3.4000		1.8397	3.8858
H5	1.0840	2.1624	3.4000	1.8397		3.8858
H6	3.2202	1.9256	0.9610	3.8858	3.8858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	121.940
B2	C1	H5	121.940	B2	O3	H6	114.572
H4	C1	H5	116.120

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

using model chemistry: PBE1PBE/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	-0.563
2	B	0.149
3	O	-0.228
4	H	0.149
5	H	0.149
6	H	0.344

	x	y	z	Total
	-1.521	-1.733	0.000	2.306
CHELPG
AIM
ESP

	x	y	z
x	2.868	0.204	0.000
y	0.204	5.922	0.000
z	0.000	0.000	2.989

<r²>	48.987
(<r²>)^1/2	6.999

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

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

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