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	hartrees
Energy at 0K	-189.685946
Energy at 298.15K	-189.691207
HF Energy	-189.685946
Nuclear repulsion energy	80.019206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3534	3393	1.08
2	A	3059	2936	63.40
3	A	1579	1516	0.53
4	A	1424	1367	2.84
5	A	1223	1174	1.98
6	A	991	951	108.91
7	A	574	551	138.20
8	A	395	379	23.72
9	B	3536	3394	2.48
10	B	3106	2981	60.60
11	B	1453	1395	43.73
12	B	1391	1335	22.77
13	B	1058	1015	176.07
14	B	1009	969	43.38
15	B	415	398	236.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.540
O2	0.000	1.196	-0.248
O3	0.000	-1.196	-0.248
H4	-0.889	-0.099	1.173
H5	0.889	0.099	1.173
H6	-0.818	1.181	-0.809
H7	0.818	-1.181	-0.809

	C1	O2	O3	H4	H5	H6	H7
C1		1.4317	1.4317	1.0953	1.0953	1.9703	1.9703
O2	1.4317		2.3911	2.1173	2.0026	0.9920	2.5750
O3	1.4317	2.3911		2.0026	2.1173	2.5750	0.9920
H4	1.0953	2.1173	2.0026		1.7881	2.3595	2.8301
H5	1.0953	2.0026	2.1173	1.7881		2.8301	2.3595
H6	1.9703	0.9920	2.5750	2.3595	2.8301		2.8733
H7	1.9703	2.5750	0.9920	2.8301	2.3595	2.8733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	107.368	C1	O3	H7	107.368
O2	C1	O3	113.236	O2	C1	H4	113.151
O2	C1	H5	104.041	O3	C1	H4	104.041
O3	C1	H5	113.151	H4	C1	H5	109.414

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

using model chemistry: HSEh1PBE/3-21G*

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	0.026
2	O	-0.579
3	O	-0.579
4	H	0.215
5	H	0.215
6	H	0.352
7	H	0.352

	x	y	z	Total
	0.000	0.000	-0.324	0.324
CHELPG
AIM
ESP

	x	y	z
x	2.512	-0.175	0.000
y	-0.175	2.489	0.000
z	0.000	0.000	2.496

<r²>	46.507
(<r²>)^1/2	6.820

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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