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	hartrees
Energy at 0K	-188.295177
Energy at 298.15K	-188.300227
HF Energy	-188.295177
Nuclear repulsion energy	78.622958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3737	3307	13.12
2	A	3237	2865	23.11
3	A	1641	1452	0.42
4	A	1570	1389	2.14
5	A	1262	1117	0.50
6	A	1063	940	25.50
7	A	522	462	67.80
8	A	393	347	20.43
9	B	3740	3310	49.99
10	B	3346	2961	8.71
11	B	1594	1410	39.69
12	B	1472	1303	17.31
13	B	1141	1010	56.72
14	B	1024	906	12.70
15	B	397	352	105.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.545
O2	0.000	1.218	-0.257
O3	0.000	-1.218	-0.257
H4	-0.903	-0.088	1.198
H5	0.903	0.088	1.198
H6	-0.878	1.122	-0.776
H7	0.878	-1.122	-0.776

	C1	O2	O3	H4	H5	H6	H7
C1		1.4584	1.4584	1.1184	1.1184	1.9422	1.9422
O2	1.4584		2.4367	2.1540	2.0520	1.0246	2.5527
O3	1.4584	2.4367		2.0520	2.1540	2.5527	1.0246
H4	1.1184	2.1540	2.0520		1.8153	2.3148	2.8526
H5	1.1184	2.0520	2.1540	1.8153		2.8526	2.3148
H6	1.9422	1.0246	2.5527	2.3148	2.8526		2.8493
H7	1.9422	2.5527	1.0246	2.8526	2.3148	2.8493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	101.496	C1	O3	H7	101.496
O2	C1	O3	113.317	O2	C1	H4	112.761
O2	C1	H5	104.793	O3	C1	H4	104.793
O3	C1	H5	112.761	H4	C1	H5	108.504

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

using model chemistry: B3PW91/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	-0.253
3	O	-0.253
4	H	0.073
5	H	0.073
6	H	0.174
7	H	0.174

	x	y	z	Total
	0.000	0.000	-0.180	0.180
CHELPG
AIM
ESP

	x	y	z
x	1.701	-0.196	0.000
y	-0.196	1.658	0.000
z	0.000	0.000	1.593

<r²>	46.716
(<r²>)^1/2	6.835

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

using model chemistry: B3PW91/STO-3G

States and conformations

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