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	hartrees
Energy at 0K	-139.983481
Energy at 298.15K	-139.985607
HF Energy	-139.983481
Nuclear repulsion energy	54.622094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3723	3620	112.55
2	A'	3160	3073	4.00
3	A'	1794	1744	315.55
4	A'	1338	1302	2.75
5	A'	1025	997	138.72
6	A'	932	906	15.19
7	A'	619	602	68.69
8	A'	342	332	13.38
9	A"	3244	3155	0.05
10	A"	785	763	34.97
11	A"	621	603	76.74
12	A"	312	303	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.041	1.396	0.000
B2	0.041	0.002	0.000
O3	0.041	-1.327	0.000
H4	0.041	1.971	0.929
H5	0.041	1.971	-0.929
H6	-0.854	-1.711	0.000

	C1	B2	O3	H4	H5	H6
C1		1.3942	2.7224	1.0930	1.0930	3.2330
B2	1.3942		1.3282	2.1777	2.1777	1.9320
O3	2.7224	1.3282		3.4260	3.4260	0.9733
H4	1.0930	2.1777	3.4260		1.8589	3.9014
H5	1.0930	2.1777	3.4260	1.8589		3.9014
H6	3.2330	1.9320	0.9733	3.9014	3.9014

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	121.750
B2	C1	H5	121.750	B2	O3	H6	113.270
H4	C1	H5	116.500

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

using model chemistry: TPSSh/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	-0.222
2	B	-0.017
3	O	-0.052
4	H	0.052
5	H	0.052
6	H	0.187

	x	y	z	Total
	-1.586	-1.736	0.000	2.351
CHELPG
AIM
ESP

	x	y	z
x	3.014	0.213	0.000
y	0.213	6.124	0.000
z	0.000	0.000	2.934

<r²>	49.757
(<r²>)^1/2	7.054

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

using model chemistry: TPSSh/cc-pVDZ

States and conformations

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