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	hartrees
Energy at 0K	-190.818051
Energy at 298.15K	-190.823281
HF Energy	-190.818051
Nuclear repulsion energy	81.846924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3857	3706	24.23
2	A	3034	2916	63.85
3	A	1528	1468	0.25
4	A	1400	1345	3.47
5	A	1216	1168	0.34
6	A	1062	1021	99.65
7	A	570	548	65.40
8	A	373	359	57.01
9	B	3856	3705	42.85
10	B	3081	2961	49.64
11	B	1449	1392	62.56
12	B	1379	1325	30.28
13	B	1107	1064	241.41
14	B	1015	975	26.03
15	B	375	361	167.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.525
O2	0.000	1.165	-0.246
O3	0.000	-1.165	-0.246
H4	-0.890	-0.073	1.158
H5	0.890	0.073	1.158
H6	-0.806	1.170	-0.769
H7	0.806	-1.170	-0.769

	C1	O2	O3	H4	H5	H6	H7
C1		1.3968	1.3968	1.0946	1.0946	1.9211	1.9211
O2	1.3968		2.3299	2.0726	1.9883	0.9606	2.5244
O3	1.3968	2.3299		1.9883	2.0726	2.5244	0.9606
H4	1.0946	2.0726	1.9883		1.7862	2.2943	2.7908
H5	1.0946	1.9883	2.0726	1.7862		2.7908	2.2943
H6	1.9211	0.9606	2.5244	2.2943	2.7908		2.8404
H7	1.9211	2.5244	0.9606	2.7908	2.2943	2.8404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	107.720	C1	O3	H7	107.720
O2	C1	O3	113.029	O2	C1	H4	112.023
O2	C1	H5	105.247	O3	C1	H4	105.247
O3	C1	H5	112.023	H4	C1	H5	109.358

All results from a given calculation for CH₂(OH)₂ (methanediol)

using model chemistry: PBE1PBE/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	0.156
2	O	-0.331
3	O	-0.331
4	H	0.052
5	H	0.052
6	H	0.201
7	H	0.201

	x	y	z	Total
	0.000	0.000	-0.236	0.236
CHELPG
AIM
ESP

	x	y	z
x	3.200	-0.153	0.000
y	-0.153	3.421	0.000
z	0.000	0.000	3.315

<r²>	45.080
(<r²>)^1/2	6.714

All results from a given calculation for CH2(OH)2 (methanediol)

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for CH₂(OH)₂ (methanediol)