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	hartrees
Energy at 0K	-139.999187
Energy at 298.15K	-140.001365
HF Energy	-139.999187
Nuclear repulsion energy	54.785122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3790	3678	132.67
2	A'	3161	3067	7.94
3	A'	1794	1741	391.17
4	A'	1340	1300	3.57
5	A'	1016	986	153.67
6	A'	936	908	13.45
7	A'	658	639	79.33
8	A'	363	353	14.26
9	A"	3241	3145	0.15
10	A"	783	760	31.01
11	A"	591	574	81.54
12	A"	328	318	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.040	1.392	0.000
B2	0.040	0.003	0.000
O3	0.040	-1.321	0.000
H4	0.040	1.968	0.925
H5	0.040	1.968	-0.925
H6	-0.834	-1.735	0.000

	C1	B2	O3	H4	H5	H6
C1		1.3887	2.7134	1.0898	1.0898	3.2468
B2	1.3887		1.3248	2.1718	2.1718	1.9456
O3	2.7134	1.3248		3.4173	3.4173	0.9668
H4	1.0898	2.1718	3.4173		1.8498	3.9158
H5	1.0898	2.1718	3.4173	1.8498		3.9158
H6	3.2468	1.9456	0.9668	3.9158	3.9158

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	121.927
B2	C1	H5	121.927	B2	O3	H6	115.324
H4	C1	H5	116.146

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

using model chemistry: B3LYPultrafine/aug-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	0.876
2	B	-0.017
3	O	-0.161
4	H	-0.435
5	H	-0.435
6	H	0.171

	x	y	z	Total
	-1.474	-1.761	0.000	2.296
CHELPG
AIM
ESP

	x	y	z
x	4.904	0.163	0.000
y	0.163	6.982	0.000
z	0.000	0.000	3.987

<r²>	50.132
(<r²>)^1/2	7.080

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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