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	hartrees
Energy at 0K	-139.815177
Energy at 298.15K	-139.817259
HF Energy	-139.815177
Nuclear repulsion energy	54.440002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3671	3649	104.03
2	A'	3102	3083	8.87
3	A'	1759	1748	341.64
4	A'	1282	1275	5.51
5	A'	990	984	130.06
6	A'	913	908	16.74
7	A'	608	604	73.89
8	A'	342	340	13.58
9	A"	3186	3167	0.48
10	A"	749	744	26.63
11	A"	589	586	73.81
12	A"	312	310	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.040	1.400	0.000
B2	0.040	0.003	0.000
O3	0.040	-1.331	0.000
H4	0.040	1.980	0.931
H5	0.040	1.980	-0.931
H6	-0.850	-1.730	0.000

	C1	B2	O3	H4	H5	H6
C1		1.3966	2.7303	1.0970	1.0970	3.2536
B2	1.3966		1.3337	2.1850	2.1850	1.9482
O3	2.7303	1.3337		3.4389	3.4389	0.9757
H4	1.0970	2.1850	3.4389		1.8621	3.9269
H5	1.0970	2.1850	3.4389	1.8621		3.9269
H6	3.2536	1.9482	0.9757	3.9269	3.9269

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	121.927
B2	C1	H5	121.927	B2	O3	H6	114.145
H4	C1	H5	116.145

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	0.640
2	B	0.050
3	O	-0.171
4	H	-0.355
5	H	-0.355
6	H	0.191

	x	y	z	Total
	-1.454	-1.708	0.000	2.243
CHELPG
AIM
ESP

	x	y	z
x	5.049	0.166	0.000
y	0.166	7.290	0.000
z	0.000	0.000	4.126

<r²>	50.546
(<r²>)^1/2	7.110

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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