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	hartrees
Energy at 0K	-190.825190
Energy at 298.15K	-190.830348
HF Energy	-190.825190
Nuclear repulsion energy	80.902199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3695	3650	14.62
2	A	2950	2914	61.25
3	A	1468	1450	0.17
4	A	1351	1335	3.19
5	A	1169	1155	1.59
6	A	998	986	86.27
7	A	544	537	60.46
8	A	364	360	52.41
9	B	3695	3650	27.65
10	B	2997	2961	45.29
11	B	1394	1377	55.48
12	B	1329	1313	20.13
13	B	1015	1002	257.85
14	B	977	965	11.45
15	B	383	378	159.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.523
O2	0.000	1.182	-0.243
O3	0.000	-1.182	-0.243
H4	-0.895	-0.079	1.163
H5	0.895	0.079	1.163
H6	-0.803	1.190	-0.786
H7	0.803	-1.190	-0.786

	C1	O2	O3	H4	H5	H6	H7
C1		1.4093	1.4093	1.1025	1.1025	1.9434	1.9434
O2	1.4093		2.3650	2.0900	1.9990	0.9693	2.5632
O3	1.4093	2.3650		1.9990	2.0900	2.5632	0.9693
H4	1.1025	2.0900	1.9990		1.7961	2.3277	2.8137
H5	1.1025	1.9990	2.0900	1.7961		2.8137	2.3277
H6	1.9434	0.9693	2.5632	2.3277	2.8137		2.8716
H7	1.9434	2.5632	0.9693	2.8137	2.3277	2.8716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.157	C1	O3	H7	108.157
O2	C1	O3	114.088	O2	C1	H4	112.049
O2	C1	H5	104.816	O3	C1	H4	104.816
O3	C1	H5	112.049	H4	C1	H5	109.089

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.077
2	O	-0.316
3	O	-0.316
4	H	0.086
5	H	0.086
6	H	0.192
7	H	0.192

	x	y	z	Total
	0.000	0.000	-0.198	0.198
CHELPG
AIM
ESP

	x	y	z
x	3.495	-0.187	0.000
y	-0.187	3.878	0.000
z	0.000	0.000	3.637

<r²>	46.147
(<r²>)^1/2	6.793

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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