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	hartrees
Energy at 0K	-190.721133
Energy at 298.15K	-190.726378
HF Energy	-190.721133
Nuclear repulsion energy	80.834943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3609	3549	6.37
2	A	2956	2907	72.31
3	A	1502	1477	1.05
4	A	1379	1356	3.18
5	A	1184	1165	1.46
6	A	1014	998	95.31
7	A	566	557	89.02
8	A	395	388	29.76
9	B	3609	3550	11.15
10	B	3002	2953	66.91
11	B	1424	1401	80.85
12	B	1350	1327	15.12
13	B	1051	1034	232.07
14	B	993	976	8.80
15	B	425	418	192.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.531
O2	0.000	1.181	-0.246
O3	0.000	-1.181	-0.246
H4	-0.899	-0.089	1.171
H5	0.899	0.089	1.171
H6	-0.814	1.145	-0.792
H7	0.814	-1.145	-0.792

	C1	O2	O3	H4	H5	H6	H7
C1		1.4142	1.4142	1.1073	1.1073	1.9293	1.9293
O2	1.4142		2.3627	2.1054	2.0026	0.9805	2.5239
O3	1.4142	2.3627		2.0026	2.1054	2.5239	0.9805
H4	1.1073	2.1054	2.0026		1.8069	2.3202	2.8110
H5	1.1073	2.0026	2.1054	1.8069		2.8110	2.3202
H6	1.9293	0.9805	2.5239	2.3202	2.8110		2.8090
H7	1.9293	2.5239	0.9805	2.8110	2.3202	2.8090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	105.925	C1	O3	H7	105.925
O2	C1	O3	113.308	O2	C1	H4	112.662
O2	C1	H5	104.503	O3	C1	H4	104.503
O3	C1	H5	112.662	H4	C1	H5	109.345

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

using model chemistry: PBEPBEultrafine/6-31G*

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	0.059
2	O	-0.562
3	O	-0.562
4	H	0.150
5	H	0.150
6	H	0.383
7	H	0.383

	x	y	z	Total
	0.000	0.000	-0.399	0.399
CHELPG
AIM
ESP

	x	y	z
x	2.923	-0.168	0.000
y	-0.168	2.984	0.000
z	0.000	0.000	2.959

<r²>	45.783
(<r²>)^1/2	6.766

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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