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	hartrees
Energy at 0K	-190.663683
Energy at 298.15K	-190.668963
HF Energy	-190.663683
Nuclear repulsion energy	80.372152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3693	3530	8.12
2	A	3100	2964	53.83
3	A	1561	1492	0.07
4	A	1401	1339	2.96
5	A	1211	1157	1.21
6	A	1014	969	120.18
7	A	562	537	161.85
8	A	420	402	42.47
9	B	3694	3531	14.29
10	B	3166	3026	46.41
11	B	1459	1394	35.75
12	B	1376	1316	27.83
13	B	1058	1012	229.80
14	B	1005	961	48.82
15	B	416	397	255.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.539
O2	0.000	1.188	-0.249
O3	0.000	-1.188	-0.249
H4	-0.892	-0.087	1.163
H5	0.892	0.087	1.163
H6	-0.812	1.235	-0.787
H7	0.812	-1.235	-0.787

	C1	O2	O3	H4	H5	H6	H7
C1		1.4257	1.4257	1.0926	1.0926	1.9855	1.9855
O2	1.4257		2.3767	2.1015	2.0009	0.9754	2.6116
O3	1.4257	2.3767		2.0009	2.1015	2.6116	0.9754
H4	1.0926	2.1015	2.0009		1.7932	2.3573	2.8332
H5	1.0926	2.0009	2.1015	1.7932		2.8332	2.3573
H6	1.9855	0.9754	2.6116	2.3573	2.8332		2.9558
H7	1.9855	2.6116	0.9754	2.8332	2.3573	2.9558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	110.153	C1	O3	H7	110.153
O2	C1	O3	112.924	O2	C1	H4	112.456
O2	C1	H5	104.448	O3	C1	H4	104.448
O3	C1	H5	112.456	H4	C1	H5	110.293

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

using model chemistry: PBE1PBE/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	0.102
2	O	-0.615
3	O	-0.615
4	H	0.184
5	H	0.184
6	H	0.380
7	H	0.380

	x	y	z	Total
	0.000	0.000	-0.173	0.173
CHELPG
AIM
ESP

	x	y	z
x	2.642	-0.173	0.000
y	-0.173	2.757	0.000
z	0.000	0.000	2.595

<r²>	46.575
(<r²>)^1/2	6.825

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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