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	hartrees
Energy at 0K	-139.136780
Energy at 298.15K	-139.139026
HF Energy	-139.136780
Nuclear repulsion energy	54.476528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3583	3422	78.45
2	A'	3189	3045	7.20
3	A'	1871	1787	257.99
4	A'	1415	1351	12.33
5	A'	979	934	88.16
6	A'	944	902	180.48
7	A'	756	722	133.65
8	A'	356	340	22.42
9	A"	3262	3115	0.04
10	A"	840	802	72.26
11	A"	655	626	113.30
12	A"	326	311	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.039	1.399	0.000
B2	0.039	0.014	0.000
O3	0.039	-1.325	0.000
H4	0.039	1.976	0.918
H5	0.039	1.976	-0.918
H6	-0.820	-1.811	0.000

	C1	B2	O3	H4	H5	H6
C1		1.3846	2.7238	1.0845	1.0845	3.3221
B2	1.3846		1.3392	2.1665	2.1665	2.0166
O3	2.7238	1.3392		3.4269	3.4269	0.9867
H4	1.0845	2.1665	3.4269		1.8355	3.9902
H5	1.0845	2.1665	3.4269	1.8355		3.9902
H6	3.3221	2.0166	0.9867	3.9902	3.9902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	122.200
B2	C1	H5	122.200	B2	O3	H6	119.461
H4	C1	H5	115.601

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

using model chemistry: B1B95/3-21G*

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	-0.825
2	B	0.572
3	O	-0.567
4	H	0.208
5	H	0.208
6	H	0.404

	x	y	z	Total
	-1.933	-1.739	0.000	2.600
CHELPG
AIM
ESP

	x	y	z
x	2.029	0.311	0.000
y	0.311	5.744	0.000
z	0.000	0.000	2.315

<r²>	49.906
(<r²>)^1/2	7.064

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

using model chemistry: B1B95/3-21G*

States and conformations

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