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	hartrees
Energy at 0K	-190.917962
Energy at 298.15K	-190.923293
HF Energy	-190.917962
Nuclear repulsion energy	81.675057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3796	3654	9.97
2	A	3040	2927	75.43
3	A	1538	1480	0.44
4	A	1416	1363	5.39
5	A	1224	1178	2.41
6	A	1062	1022	113.41
7	A	590	568	111.81
8	A	419	404	40.02
9	B	3795	3654	16.67
10	B	3089	2974	65.20
11	B	1472	1417	78.89
12	B	1390	1338	26.45
13	B	1094	1053	262.57
14	B	1025	987	8.55
15	B	429	413	220.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.528
O2	0.000	1.167	-0.245
O3	0.000	-1.167	-0.245
H4	-0.892	-0.080	1.159
H5	0.892	0.080	1.159
H6	-0.801	1.165	-0.780
H7	0.801	-1.165	-0.780

	C1	O2	O3	H4	H5	H6	H7
C1		1.4003	1.4003	1.0955	1.0955	1.9264	1.9264
O2	1.4003		2.3346	2.0793	1.9876	0.9634	2.5232
O3	1.4003	2.3346		1.9876	2.0793	2.5232	0.9634
H4	1.0955	2.0793	1.9876		1.7910	2.3063	2.7939
H5	1.0955	1.9876	2.0793	1.7910		2.7939	2.3063
H6	1.9264	0.9634	2.5232	2.3063	2.7939		2.8274
H7	1.9264	2.5232	0.9634	2.7939	2.3063	2.8274

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	107.734	C1	O3	H7	107.734
O2	C1	O3	112.942	O2	C1	H4	112.266
O2	C1	H5	104.918	O3	C1	H4	104.918
O3	C1	H5	112.266	H4	C1	H5	109.656

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

using model chemistry: B3PW91/6-311G*

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	-0.054
2	O	-0.556
3	O	-0.556
4	H	0.201
5	H	0.201
6	H	0.382
7	H	0.382

	x	y	z	Total
	0.000	0.000	-0.339	0.339
CHELPG
AIM
ESP

	x	y	z
x	2.846	-0.167	0.000
y	-0.167	2.938	0.000
z	0.000	0.000	2.924

<r²>	45.220
(<r²>)^1/2	6.725

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

using model chemistry: B3PW91/6-311G*

States and conformations

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