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	hartrees
Energy at 0K	-190.813681
Energy at 298.15K	-190.818842
HF Energy	-190.813681
Nuclear repulsion energy	80.901115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3683	3658	13.17
2	A	2942	2921	64.18
3	A	1471	1461	0.22
4	A	1354	1344	3.27
5	A	1169	1161	1.37
6	A	997	990	87.25
7	A	545	542	59.82
8	A	359	357	48.82
9	B	3683	3658	24.33
10	B	2986	2965	51.03
11	B	1395	1385	57.95
12	B	1330	1321	19.99
13	B	1019	1012	246.78
14	B	979	972	12.21
15	B	381	378	159.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.529
O2	0.000	1.181	-0.248
O3	0.000	-1.181	-0.248
H4	-0.898	-0.081	1.164
H5	0.898	0.081	1.164
H6	-0.820	1.176	-0.771
H7	0.820	-1.176	-0.771

	C1	O2	O3	H4	H5	H6	H7
C1		1.4141	1.4141	1.1025	1.1025	1.9359	1.9359
O2	1.4141		2.3629	2.0961	2.0027	0.9727	2.5507
O3	1.4141	2.3629		2.0027	2.0961	2.5507	0.9727
H4	1.1025	2.0961	2.0027		1.8027	2.3096	2.8100
H5	1.1025	2.0027	2.0961	1.8027		2.8100	2.3096
H6	1.9359	0.9727	2.5507	2.3096	2.8100		2.8678
H7	1.9359	2.5507	0.9727	2.8100	2.3096	2.8678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	106.949	C1	O3	H7	106.949
O2	C1	O3	113.331	O2	C1	H4	112.203
O2	C1	H5	104.779	O3	C1	H4	104.779
O3	C1	H5	112.203	H4	C1	H5	109.671

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

using model chemistry: PBEPBE/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	0.133
2	O	-0.309
3	O	-0.309
4	H	0.049
5	H	0.049
6	H	0.194
7	H	0.194

	x	y	z	Total
	0.000	0.000	-0.239	0.239
CHELPG
AIM
ESP

	x	y	z
x	3.388	-0.197	0.000
y	-0.197	3.703	0.000
z	0.000	0.000	3.514

<r²>	46.016
(<r²>)^1/2	6.784

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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