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	hartrees
Energy at 0K	-139.799593
Energy at 298.15K	-139.801633
HF Energy	-139.799593
Nuclear repulsion energy	54.414892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3636	3615	97.88
2	A'	3103	3085	8.10
3	A'	1770	1760	284.46
4	A'	1268	1261	5.47
5	A'	998	992	123.91
6	A'	917	911	15.83
7	A'	576	572	68.38
8	A'	329	328	13.07
9	A"	3190	3172	0.89
10	A"	750	746	33.73
11	A"	610	606	70.85
12	A"	300	298	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.041	1.400	0.000
B2	0.041	0.001	0.000
O3	0.041	-1.331	0.000
H4	0.041	1.978	0.936
H5	0.041	1.978	-0.936
H6	-0.862	-1.710	0.000

	C1	B2	O3	H4	H5	H6
C1		1.3990	2.7313	1.0998	1.0998	3.2388
B2	1.3990		1.3322	2.1874	2.1874	1.9349
O3	2.7313	1.3322		3.4392	3.4392	0.9792
H4	1.0998	2.1874	3.4392		1.8711	3.9111
H5	1.0998	2.1874	3.4392	1.8711		3.9111
H6	3.2388	1.9349	0.9792	3.9111	3.9111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	121.717
B2	C1	H5	121.717	B2	O3	H6	112.781
H4	C1	H5	116.566

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

using model chemistry: PBEPBEultrafine/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	-0.177
2	B	-0.091
3	O	-0.005
4	H	0.047
5	H	0.047
6	H	0.179

	x	y	z	Total
	-1.570	-1.718	0.000	2.327
CHELPG
AIM
ESP

	x	y	z
x	3.029	0.222	0.000
y	0.222	6.273	0.000
z	0.000	0.000	3.011

<r²>	50.023
(<r²>)^1/2	7.073

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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