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	hartrees
Energy at 0K	-139.850456
Energy at 298.15K	-139.852551
HF Energy	-139.850456
Nuclear repulsion energy	54.681012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3684	3659	102.50
2	A'	3095	3073	8.29
3	A'	1767	1755	316.94
4	A'	1302	1293	6.76
5	A'	974	967	136.27
6	A'	925	919	20.64
7	A'	601	597	74.55
8	A'	347	345	13.99
9	A"	3167	3145	0.46
10	A"	757	752	34.11
11	A"	597	593	74.33
12	A"	316	314	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.040	1.394	0.000
B2	0.040	0.003	0.000
O3	0.040	-1.324	0.000
H4	0.040	1.972	0.924
H5	0.040	1.972	-0.924
H6	-0.843	-1.731	0.000

	C1	B2	O3	H4	H5	H6
C1		1.3910	2.7186	1.0897	1.0897	3.2478
B2	1.3910		1.3276	2.1745	2.1745	1.9463
O3	2.7186	1.3276		3.4231	3.4231	0.9725
H4	1.0897	2.1745	3.4231		1.8484	3.9172
H5	1.0897	2.1745	3.4231	1.8484		3.9172
H6	3.2478	1.9463	0.9725	3.9172	3.9172

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	121.993
B2	C1	H5	121.993	B2	O3	H6	114.723
H4	C1	H5	116.014

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

using model chemistry: PBEPBEultrafine/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	-0.395
2	B	0.082
3	O	-0.167
4	H	0.122
5	H	0.122
6	H	0.235

	x	y	z	Total
	-1.504	-1.734	0.000	2.296
CHELPG
AIM
ESP

	x	y	z
x	3.983	0.180	0.000
y	0.180	6.707	0.000
z	0.000	0.000	3.533

<r²>	49.990
(<r²>)^1/2	7.070

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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