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	hartrees
Energy at 0K	-140.037362
Energy at 298.15K	-140.039554
HF Energy	-140.037362
Nuclear repulsion energy	55.033538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3799	3673	130.50
2	A'	3154	3049	7.01
3	A'	1802	1742	365.58
4	A'	1361	1316	4.34
5	A'	996	963	162.76
6	A'	948	917	15.44
7	A'	654	632	80.38
8	A'	368	356	14.63
9	A"	3224	3116	0.11
10	A"	792	766	38.83
11	A"	600	580	82.75
12	A"	332	321	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.039	1.387	0.000
B2	0.039	0.004	0.000
O3	0.039	-1.315	0.000
H4	0.039	1.959	0.917
H5	0.039	1.959	-0.917
H6	-0.826	-1.738	0.000

	C1	B2	O3	H4	H5	H6
C1		1.3828	2.7019	1.0813	1.0813	3.2428
B2	1.3828		1.3190	2.1598	2.1598	1.9455
O3	2.7019	1.3190		3.4005	3.4005	0.9635
H4	1.0813	2.1598	3.4005		1.8346	3.9068
H5	1.0813	2.1598	3.4005	1.8346		3.9068
H6	3.2428	1.9455	0.9635	3.9068	3.9068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	121.970
B2	C1	H5	121.970	B2	O3	H6	116.057
H4	C1	H5	116.061

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

using model chemistry: B3LYPultrafine/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	-0.423
2	B	0.124
3	O	-0.194
4	H	0.127
5	H	0.127
6	H	0.240

	x	y	z	Total
	-1.524	-1.784	0.000	2.346
CHELPG
AIM
ESP

	x	y	z
x	3.907	0.170	0.000
y	0.170	6.454	0.000
z	0.000	0.000	3.404

<r²>	49.586
(<r²>)^1/2	7.042

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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