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	hartrees
Energy at 0K	-139.852981
Energy at 298.15K	-139.855067
HF Energy	-139.852981
Nuclear repulsion energy	54.660106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3684	3660	108.32
2	A'	3093	3073	9.03
3	A'	1758	1746	353.04
4	A'	1300	1292	5.69
5	A'	968	961	134.02
6	A'	923	917	23.37
7	A'	601	597	72.81
8	A'	345	343	13.91
9	A"	3165	3144	0.64
10	A"	755	750	29.39
11	A"	590	587	74.22
12	A"	315	313	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.040	1.395	0.000
B2	0.040	0.004	0.000
O3	0.040	-1.324	0.000
H4	0.040	1.973	0.924
H5	0.040	1.973	-0.924
H6	-0.840	-1.738	0.000

	C1	B2	O3	H4	H5	H6
C1		1.3914	2.7195	1.0898	1.0898	3.2544
B2	1.3914		1.3282	2.1750	2.1750	1.9515
O3	2.7195	1.3282		3.4241	3.4241	0.9724
H4	1.0898	2.1750	3.4241		1.8486	3.9240
H5	1.0898	2.1750	3.4241	1.8486		3.9240
H6	3.2544	1.9515	0.9724	3.9240	3.9240

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	121.995
B2	C1	H5	121.995	B2	O3	H6	115.175
H4	C1	H5	116.010

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

using model chemistry: PBEPBE/aug-cc-pVTZ

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	-0.616
2	B	-0.039
3	O	-0.122
4	H	0.290
5	H	0.290
6	H	0.198

	x	y	z	Total
	-1.444	-1.757	0.000	2.275
CHELPG
AIM
ESP

	x	y	z
x	5.110	0.172	0.000
y	0.172	7.256	0.000
z	0.000	0.000	4.226

<r²>	50.216
(<r²>)^1/2	7.086

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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