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	hartrees
Energy at 0K	-139.861055
Energy at 298.15K	-139.863229
HF Energy	-139.861055
Nuclear repulsion energy	55.067735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3857	3709	151.44
2	A'	3174	3052	10.35
3	A'	1811	1741	407.15
4	A'	1346	1294	4.62
5	A'	991	953	161.94
6	A'	953	916	14.02
7	A'	644	619	80.72
8	A'	372	358	15.38
9	A"	3251	3126	0.79
10	A"	778	748	36.44
11	A"	591	568	80.56
12	A"	326	313	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.039	1.386	0.000
B2	0.039	0.003	0.000
O3	0.039	-1.314	0.000
H4	0.039	1.957	0.920
H5	0.039	1.957	-0.920
H6	-0.826	-1.731	0.000

	C1	B2	O3	H4	H5	H6
C1		1.3837	2.7007	1.0827	1.0827	3.2355
B2	1.3837		1.3170	2.1604	2.1604	1.9379
O3	2.7007	1.3170		3.3986	3.3986	0.9608
H4	1.0827	2.1604	3.3986		1.8397	3.8989
H5	1.0827	2.1604	3.3986	1.8397		3.8989
H6	3.2355	1.9379	0.9608	3.8989	3.8989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	121.832
B2	C1	H5	121.832	B2	O3	H6	115.706
H4	C1	H5	116.335

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

using model chemistry: PBE1PBE/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	-0.727
2	B	-0.030
3	O	-0.108
4	H	0.334
5	H	0.334
6	H	0.198

	x	y	z	Total
	-1.465	-1.813	0.000	2.331
CHELPG
AIM
ESP

	x	y	z
x	4.863	0.159	0.000
y	0.159	6.811	0.000
z	0.000	0.000	4.023

<r²>	49.579
(<r²>)^1/2	7.041

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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