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	hartrees
Energy at 0K	-190.746062
Energy at 298.15K	-190.751257
HF Energy	-190.746062
Nuclear repulsion energy	81.020998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3687	3649	9.68
2	A	2928	2898	66.92
3	A	1472	1457	0.46
4	A	1367	1353	2.96
5	A	1176	1163	0.89
6	A	1006	996	84.23
7	A	554	549	63.44
8	A	371	367	36.36
9	B	3687	3649	17.34
10	B	2973	2943	56.72
11	B	1406	1391	68.40
12	B	1338	1324	15.49
13	B	1043	1033	211.82
14	B	987	977	16.45
15	B	396	392	160.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.529
O2	0.000	1.179	-0.247
O3	0.000	-1.179	-0.247
H4	-0.899	-0.087	1.171
H5	0.899	0.087	1.171
H6	-0.811	1.148	-0.784
H7	0.811	-1.148	-0.784

	C1	O2	O3	H4	H5	H6	H7
C1		1.4114	1.4114	1.1078	1.1078	1.9239	1.9239
O2	1.4114		2.3574	2.1025	2.0028	0.9732	2.5220
O3	1.4114	2.3574		2.0028	2.1025	2.5220	0.9732
H4	1.1078	2.1025	2.0028		1.8059	2.3144	2.8059
H5	1.1078	2.0028	2.1025	1.8059		2.8059	2.3144
H6	1.9239	0.9732	2.5220	2.3144	2.8059		2.8114
H7	1.9239	2.5220	0.9732	2.8059	2.3144	2.8114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	106.109	C1	O3	H7	106.109
O2	C1	O3	113.261	O2	C1	H4	112.589
O2	C1	H5	104.670	O3	C1	H4	104.670
O3	C1	H5	112.589	H4	C1	H5	109.183

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.034
2	O	-0.373
3	O	-0.373
4	H	0.110
5	H	0.110
6	H	0.279
7	H	0.279

	x	y	z	Total
	0.000	0.000	-0.381	0.381
CHELPG
AIM
ESP

	x	y	z
x	3.136	-0.191	0.000
y	-0.191	3.257	0.000
z	0.000	0.000	3.227

<r²>	45.568
(<r²>)^1/2	6.750

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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