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	hartrees
Energy at 0K	-190.740763
Energy at 298.15K	-190.745994
HF Energy	-190.740763
Nuclear repulsion energy	80.853421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3629	3608	9.11
2	A	2920	2903	78.93
3	A	1449	1441	1.24
4	A	1355	1348	2.76
5	A	1165	1158	0.89
6	A	1010	1004	91.45
7	A	562	559	72.96
8	A	384	382	30.29
9	B	3630	3609	17.21
10	B	2966	2949	68.32
11	B	1395	1387	78.70
12	B	1322	1314	10.95
13	B	1050	1044	224.46
14	B	981	975	10.36
15	B	412	410	168.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.530
O2	0.000	1.180	-0.247
O3	0.000	-1.180	-0.247
H4	-0.903	-0.092	1.178
H5	0.903	0.092	1.178
H6	-0.814	1.140	-0.792
H7	0.814	-1.140	-0.792

	C1	O2	O3	H4	H5	H6	H7
C1		1.4126	1.4126	1.1150	1.1150	1.9254	1.9254
O2	1.4126		2.3594	2.1123	2.0071	0.9799	2.5176
O3	1.4126	2.3594		2.0071	2.1123	2.5176	0.9799
H4	1.1150	2.1123	2.0071		1.8153	2.3243	2.8147
H5	1.1150	2.0071	2.1123	1.8153		2.8147	2.3243
H6	1.9254	0.9799	2.5176	2.3243	2.8147		2.8007
H7	1.9254	2.5176	0.9799	2.8147	2.3243	2.8007

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	105.758	C1	O3	H7	105.758
O2	C1	O3	113.261	O2	C1	H4	112.851
O2	C1	H5	104.517	O3	C1	H4	104.517
O3	C1	H5	112.851	H4	C1	H5	108.977

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.169
2	O	-0.244
3	O	-0.244
4	H	0.027
5	H	0.027
6	H	0.132
7	H	0.132

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

	x	y	z
x	3.002	-0.201	0.000
y	-0.201	3.113	0.000
z	0.000	0.000	3.100

<r²>	45.700
(<r²>)^1/2	6.760

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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