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	hartrees
Energy at 0K	-139.161895
Energy at 298.15K	-139.164150
HF Energy	-139.161895
Nuclear repulsion energy	54.398388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3590	3410	80.77
2	A'	3186	3026	6.86
3	A'	1868	1774	253.60
4	A'	1419	1347	13.17
5	A'	983	933	117.95
6	A'	945	897	150.23
7	A'	761	723	136.39
8	A'	358	340	22.33
9	A"	3259	3094	0.07
10	A"	846	803	73.75
11	A"	650	618	114.08
12	A"	331	314	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.039	1.401	0.000
B2	0.039	0.014	0.000
O3	0.039	-1.327	0.000
H4	0.039	1.980	0.919
H5	0.039	1.980	-0.919
H6	-0.822	-1.811	0.000

	C1	B2	O3	H4	H5	H6
C1		1.3871	2.7281	1.0862	1.0862	3.3250
B2	1.3871		1.3410	2.1702	2.1702	2.0173
O3	2.7281	1.3410		3.4324	3.4324	0.9873
H4	1.0862	2.1702	3.4324		1.8381	3.9942
H5	1.0862	2.1702	3.4324	1.8381		3.9942
H6	3.3250	2.0173	0.9873	3.9942	3.9942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	122.207
B2	C1	H5	122.207	B2	O3	H6	119.319
H4	C1	H5	115.585

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

using model chemistry: mPW1PW91/3-21G*

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	-0.852
2	B	0.590
3	O	-0.573
4	H	0.215
5	H	0.215
6	H	0.406

	x	y	z	Total
	-1.936	-1.733	0.000	2.598
CHELPG
AIM
ESP

	x	y	z
x	2.042	0.303	0.000
y	0.303	5.747	0.000
z	0.000	0.000	2.313

<r²>	50.044
(<r²>)^1/2	7.074

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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