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	hartrees
Energy at 0K	-190.921454
Energy at 298.15K	-190.926623
HF Energy	-190.921454
Nuclear repulsion energy	80.968379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3718	3666	12.94
2	A	2962	2920	71.20
3	A	1493	1473	0.50
4	A	1369	1350	3.10
5	A	1183	1167	1.93
6	A	992	978	91.09
7	A	547	539	58.58
8	A	365	359	50.72
9	B	3718	3666	22.75
10	B	3008	2966	58.33
11	B	1416	1396	58.33
12	B	1346	1327	23.29
13	B	1006	992	265.63
14	B	988	974	3.37
15	B	378	373	158.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.531
O2	0.000	1.182	-0.248
O3	0.000	-1.182	-0.248
H4	-0.895	-0.078	1.161
H5	0.895	0.078	1.161
H6	-0.812	1.177	-0.773
H7	0.812	-1.177	-0.773

	C1	O2	O3	H4	H5	H6	H7
C1		1.4150	1.4150	1.0978	1.0978	1.9348	1.9348
O2	1.4150		2.3636	2.0915	2.0009	0.9671	2.5493
O3	1.4150	2.3636		2.0009	2.0915	2.5493	0.9671
H4	1.0978	2.0915	2.0009		1.7972	2.3071	2.8039
H5	1.0978	2.0009	2.0915	1.7972		2.8039	2.3071
H6	1.9348	0.9671	2.5493	2.3071	2.8039		2.8599
H7	1.9348	2.5493	0.9671	2.8039	2.3071	2.8599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	107.888	C1	O3	H7	107.888
O2	C1	O3	114.262	O2	C1	H4	112.065
O2	C1	H5	104.742	O3	C1	H4	104.742
O3	C1	H5	112.065	H4	C1	H5	109.025

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

using model chemistry: B97D3/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	0.165
2	O	-0.324
3	O	-0.324
4	H	0.046
5	H	0.046
6	H	0.196
7	H	0.196

	x	y	z	Total
	0.000	0.000	-0.221	0.221
CHELPG
AIM
ESP

	x	y	z
x	3.339	-0.181	0.000
y	-0.181	3.658	0.000
z	0.000	0.000	3.466

<r²>	45.910
(<r²>)^1/2	6.776

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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