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	hartrees
Energy at 0K	-190.750053
Energy at 298.15K	-190.755345
HF Energy	-190.750053
Nuclear repulsion energy	81.776159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3817	3670	21.11
2	A	3029	2912	74.98
3	A	1509	1451	1.24
4	A	1401	1347	3.33
5	A	1213	1167	0.09
6	A	1075	1034	105.12
7	A	583	560	80.01
8	A	397	382	40.42
9	B	3817	3670	38.43
10	B	3079	2961	64.32
11	B	1450	1394	87.98
12	B	1372	1319	19.70
13	B	1134	1091	226.23
14	B	1017	978	19.58
15	B	405	389	178.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.526
O2	0.000	1.164	-0.245
O3	0.000	-1.164	-0.245
H4	-0.895	-0.082	1.169
H5	0.895	0.082	1.169
H6	-0.802	1.139	-0.784
H7	0.802	-1.139	-0.784

	C1	O2	O3	H4	H5	H6	H7
C1		1.3962	1.3962	1.1051	1.1051	1.9123	1.9123
O2	1.3962		2.3279	2.0861	1.9931	0.9670	2.4975
O3	1.3962	2.3279		1.9931	2.0861	2.4975	0.9670
H4	1.1051	2.0861	1.9931		1.7974	2.3049	2.7954
H5	1.1051	1.9931	2.0861	1.7974		2.7954	2.3049
H6	1.9123	0.9670	2.4975	2.3049	2.7954		2.7863
H7	1.9123	2.4975	0.9670	2.7954	2.3049	2.7863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	106.629	C1	O3	H7	106.629
O2	C1	O3	112.960	O2	C1	H4	112.511
O2	C1	H5	105.063	O3	C1	H4	105.063
O3	C1	H5	112.511	H4	C1	H5	108.824

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

using model chemistry: PBE1PBE/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	0.208
2	O	-0.282
3	O	-0.282
4	H	0.036
5	H	0.036
6	H	0.142
7	H	0.142

	x	y	z	Total
	0.000	0.000	-0.355	0.355
CHELPG
AIM
ESP

	x	y	z
x	2.830	-0.156	0.000
y	-0.156	2.862	0.000
z	0.000	0.000	2.909

<r²>	44.858
(<r²>)^1/2	6.698

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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