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	hartrees
Energy at 0K	-139.781352
Energy at 298.15K	-139.783393
HF Energy	-139.781352
Nuclear repulsion energy	54.445292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3606	3547	65.07
2	A'	3114	3063	4.94
3	A'	1776	1746	270.90
4	A'	1331	1309	4.29
5	A'	994	977	147.39
6	A'	922	906	10.42
7	A'	589	579	88.73
8	A'	319	314	16.23
9	A"	3187	3134	0.01
10	A"	768	756	45.30
11	A"	617	607	79.86
12	A"	310	305	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.041	1.400	0.000
B2	0.041	0.002	0.000
O3	0.041	-1.332	0.000
H4	0.041	1.979	0.928
H5	0.041	1.979	-0.928
H6	-0.861	-1.714	0.000

	C1	B2	O3	H4	H5	H6
C1		1.3974	2.7311	1.0938	1.0938	3.2411
B2	1.3974		1.3337	2.1838	2.1838	1.9384
O3	2.7311	1.3337		3.4382	3.4382	0.9796
H4	1.0938	2.1838	3.4382		1.8553	3.9128
H5	1.0938	2.1838	3.4382	1.8553		3.9128
H6	3.2411	1.9384	0.9796	3.9128	3.9128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	121.997
B2	C1	H5	121.997	B2	O3	H6	112.952
H4	C1	H5	116.005

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.508
2	B	0.213
3	O	-0.460
4	H	0.164
5	H	0.164
6	H	0.427

	x	y	z	Total
	-1.648	-1.579	0.000	2.282
CHELPG
AIM
ESP

	x	y	z
x	2.375	0.243	0.000
y	0.243	6.082	0.000
z	0.000	0.000	2.717

<r²>	49.807
(<r²>)^1/2	7.057

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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