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	hartrees
Energy at 0K	-190.992317
Energy at 298.15K	-190.997634
HF Energy	-190.992317
Nuclear repulsion energy	81.416180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3763	3636	8.19
2	A	3033	2931	74.89
3	A	1541	1489	0.63
4	A	1414	1367	5.61
5	A	1221	1180	3.47
6	A	1045	1010	111.59
7	A	585	566	108.73
8	A	417	403	37.06
9	B	3763	3636	13.54
10	B	3080	2976	67.10
11	B	1472	1423	76.40
12	B	1389	1342	27.87
13	B	1071	1035	267.71
14	B	1023	989	0.40
15	B	427	413	218.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.531
O2	0.000	1.172	-0.246
O3	0.000	-1.172	-0.246
H4	-0.892	-0.080	1.161
H5	0.892	0.080	1.161
H6	-0.801	1.168	-0.786
H7	0.801	-1.168	-0.786

	C1	O2	O3	H4	H5	H6	H7
C1		1.4061	1.4061	1.0946	1.0946	1.9336	1.9336
O2	1.4061		2.3432	2.0837	1.9915	0.9654	2.5305
O3	1.4061	2.3432		1.9915	2.0837	2.5305	0.9654
H4	1.0946	2.0837	1.9915		1.7915	2.3137	2.7992
H5	1.0946	1.9915	2.0837	1.7915		2.7992	2.3137
H6	1.9336	0.9654	2.5305	2.3137	2.7992		2.8312
H7	1.9336	2.5305	0.9654	2.7992	2.3137	2.8312

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	107.790	C1	O3	H7	107.790
O2	C1	O3	112.861	O2	C1	H4	112.263
O2	C1	H5	104.880	O3	C1	H4	104.880
O3	C1	H5	112.263	H4	C1	H5	109.828

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

using model chemistry: B3LYP/6-311G*

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	-0.035
2	O	-0.548
3	O	-0.548
4	H	0.192
5	H	0.192
6	H	0.373
7	H	0.373

	x	y	z	Total
	0.000	0.000	-0.319	0.319
CHELPG
AIM
ESP

	x	y	z
x	2.879	-0.189	0.000
y	-0.189	2.987	0.000
z	0.000	0.000	2.966

<r²>	45.531
(<r²>)^1/2	6.748

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

using model chemistry: B3LYP/6-311G*

States and conformations

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