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	hartrees
Energy at 0K	-189.946403
Energy at 298.15K	-189.951740
HF Energy	-189.946403
Nuclear repulsion energy	82.412183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4154	3783	46.84
2	A	3212	2925	71.90
3	A	1643	1496	0.76
4	A	1496	1362	4.81
5	A	1296	1181	1.00
6	A	1147	1044	119.40
7	A	602	549	75.86
8	A	405	369	68.79
9	B	4153	3781	75.55
10	B	3262	2971	55.29
11	B	1566	1426	88.80
12	B	1476	1344	49.82
13	B	1201	1094	261.94
14	B	1086	989	17.18
15	B	378	344	180.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.528
O2	0.000	1.154	-0.245
O3	0.000	-1.154	-0.245
H4	-0.888	-0.062	1.155
H5	0.888	0.062	1.155
H6	-0.780	1.176	-0.777
H7	0.780	-1.176	-0.777

	C1	O2	O3	H4	H5	H6	H7
C1		1.3895	1.3895	1.0885	1.0885	1.9222	1.9222
O2	1.3895		2.3083	2.0567	1.9853	0.9442	2.5139
O3	1.3895	2.3083		1.9853	2.0567	2.5139	0.9442
H4	1.0885	2.0567	1.9853		1.7795	2.2977	2.7847
H5	1.0885	1.9853	2.0567	1.7795		2.7847	2.2977
H6	1.9222	0.9442	2.5139	2.2977	2.7847		2.8219
H7	1.9222	2.5139	0.9442	2.7847	2.2977	2.8219

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	109.427	C1	O3	H7	109.427
O2	C1	O3	112.330	O2	C1	H4	111.619
O2	C1	H5	105.847	O3	C1	H4	105.847
O3	C1	H5	111.619	H4	C1	H5	109.652

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

using model chemistry: HF/aug-cc-pVDZ

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	1.366
2	O	-0.585
3	O	-0.585
4	H	-0.190
5	H	-0.190
6	H	0.092
7	H	0.092

	x	y	z	Total
	0.000	0.000	-0.108	0.108
CHELPG
AIM
ESP

	x	y	z
x	3.224	-0.097	0.000
y	-0.097	3.505	0.000
z	0.000	0.000	3.393

<r²>	44.799
(<r²>)^1/2	6.693

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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