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	hartrees
Energy at 0K	-188.167384
Energy at 298.15K	-188.172450
HF Energy	-188.167384
Nuclear repulsion energy	78.961803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3794	3347	11.44
2	A	3272	2886	21.59
3	A	1654	1459	0.36
4	A	1584	1397	2.40
5	A	1275	1124	0.33
6	A	1083	955	26.62
7	A	528	466	68.59
8	A	394	348	21.34
9	B	3797	3349	45.39
10	B	3380	2982	7.87
11	B	1608	1418	40.76
12	B	1486	1311	17.74
13	B	1169	1031	53.87
14	B	1034	912	12.68
15	B	394	348	108.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.544
O2	0.000	1.212	-0.256
O3	0.000	-1.212	-0.256
H4	-0.901	-0.087	1.196
H5	0.901	0.087	1.196
H6	-0.871	1.113	-0.778
H7	0.871	-1.113	-0.778

	C1	O2	O3	H4	H5	H6	H7
C1		1.4518	1.4518	1.1163	1.1163	1.9352	1.9352
O2	1.4518		2.4235	2.1466	2.0462	1.0205	2.5373
O3	1.4518	2.4235		2.0462	2.1466	2.5373	1.0205
H4	1.1163	2.1466	2.0462		1.8113	2.3105	2.8449
H5	1.1163	2.0462	2.1466	1.8113		2.8449	2.3105
H6	1.9352	1.0205	2.5373	2.3105	2.8449		2.8278
H7	1.9352	2.5373	1.0205	2.8449	2.3105	2.8278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	101.606	C1	O3	H7	101.606
O2	C1	O3	113.161	O2	C1	H4	112.767
O2	C1	H5	104.893	O3	C1	H4	104.893
O3	C1	H5	112.767	H4	C1	H5	108.447

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

using model chemistry: PBE1PBE/STO-3G

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	0.012
2	O	-0.256
3	O	-0.256
4	H	0.074
5	H	0.074
6	H	0.176
7	H	0.176

	x	y	z	Total
	0.000	0.000	-0.191	0.191
CHELPG
AIM
ESP

	x	y	z
x	1.672	-0.184	0.000
y	-0.184	1.608	0.000
z	0.000	0.000	1.578

<r²>	46.380
(<r²>)^1/2	6.810

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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