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	hartrees
Energy at 0K	-190.821523
Energy at 298.15K	-190.826675
HF Energy	-190.821523
Nuclear repulsion energy	80.802784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3680	3639	16.26
2	A	2952	2919	55.89
3	A	1465	1449	0.04
4	A	1346	1331	2.89
5	A	1165	1152	1.91
6	A	995	984	82.04
7	A	539	533	56.11
8	A	367	363	53.20
9	B	3680	3639	31.45
10	B	2999	2966	37.49
11	B	1389	1373	50.40
12	B	1323	1308	20.88
13	B	1004	993	274.12
14	B	973	962	7.55
15	B	373	369	152.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.530
O2	0.000	1.183	-0.248
O3	0.000	-1.183	-0.248
H4	-0.899	-0.077	1.162
H5	0.899	0.077	1.162
H6	-0.825	1.194	-0.764
H7	0.825	-1.194	-0.764

	C1	O2	O3	H4	H5	H6	H7
C1		1.4160	1.4160	1.1014	1.1014	1.9447	1.9447
O2	1.4160		2.3653	2.0940	2.0046	0.9728	2.5682
O3	1.4160	2.3653		2.0046	2.0940	2.5682	0.9728
H4	1.1014	2.0940	2.0046		1.8044	2.3093	2.8157
H5	1.1014	2.0046	2.0940	1.8044		2.8157	2.3093
H6	1.9447	0.9728	2.5682	2.3093	2.8157		2.9025
H7	1.9447	2.5682	0.9728	2.8157	2.3093	2.9025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	107.547	C1	O3	H7	107.547
O2	C1	O3	113.280	O2	C1	H4	111.969
O2	C1	H5	104.873	O3	C1	H4	104.873
O3	C1	H5	111.969	H4	C1	H5	110.005

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

using model chemistry: PBEPBEultrafine/aug-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	-0.003
2	O	-0.394
3	O	-0.394
4	H	0.265
5	H	0.265
6	H	0.130
7	H	0.130

	x	y	z	Total
	0.000	0.000	-0.088	0.088
CHELPG
AIM
ESP

	x	y	z
x	3.916	-0.175	0.000
y	-0.175	4.548	0.000
z	0.000	0.000	4.171

<r²>	46.424
(<r²>)^1/2	6.814

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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