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	hartrees
Energy at 0K	-190.779418
Energy at 298.15K	-190.784763
HF Energy	-190.779418
Nuclear repulsion energy	81.894663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3828	3669	11.47
2	A	3054	2928	75.12
3	A	1542	1478	0.46
4	A	1423	1364	5.67
5	A	1230	1179	1.84
6	A	1078	1033	115.73
7	A	597	572	112.67
8	A	422	404	39.74
9	B	3827	3669	18.94
10	B	3104	2975	65.27
11	B	1478	1417	84.25
12	B	1397	1339	25.81
13	B	1118	1072	254.80
14	B	1030	988	13.52
15	B	430	412	223.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.527
O2	0.000	1.163	-0.245
O3	0.000	-1.163	-0.245
H4	-0.892	-0.080	1.159
H5	0.892	0.080	1.159
H6	-0.798	1.158	-0.781
H7	0.798	-1.158	-0.781

	C1	O2	O3	H4	H5	H6	H7
C1		1.3960	1.3960	1.0955	1.0955	1.9208	1.9208
O2	1.3960		2.3261	2.0758	1.9847	0.9617	2.5124
O3	1.3960	2.3261		1.9847	2.0758	2.5124	0.9617
H4	1.0955	2.0758	1.9847		1.7901	2.3028	2.7896
H5	1.0955	1.9847	2.0758	1.7901		2.7896	2.3028
H6	1.9208	0.9617	2.5124	2.3028	2.7896		2.8131
H7	1.9208	2.5124	0.9617	2.7896	2.3028	2.8131

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	107.693	C1	O3	H7	107.693
O2	C1	O3	112.848	O2	C1	H4	112.293
O2	C1	H5	104.975	O3	C1	H4	104.975
O3	C1	H5	112.293	H4	C1	H5	109.581

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

using model chemistry: PBE1PBE/6-311G*

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	-0.061
2	O	-0.558
3	O	-0.558
4	H	0.204
5	H	0.204
6	H	0.385
7	H	0.385

	x	y	z	Total
	0.000	0.000	-0.360	0.360
CHELPG
AIM
ESP

	x	y	z
x	2.838	-0.164	0.000
y	-0.164	2.909	0.000
z	0.000	0.000	2.918

<r²>	45.026
(<r²>)^1/2	6.710

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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