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	hartrees
Energy at 0K	-190.753133
Energy at 298.15K	-190.758338
HF Energy	-190.753133
Nuclear repulsion energy	80.664894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3694	3652	16.38
2	A	2971	2937	59.16
3	A	1473	1456	0.28
4	A	1343	1328	2.97
5	A	1162	1149	2.60
6	A	1003	992	93.94
7	A	549	543	87.70
8	A	398	393	47.60
9	B	3694	3652	30.90
10	B	3026	2991	43.49
11	B	1397	1381	59.16
12	B	1319	1304	16.80
13	B	1019	1008	295.74
14	B	974	962	4.44
15	B	399	394	198.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.532
O2	0.000	1.184	-0.249
O3	0.000	-1.184	-0.249
H4	-0.902	-0.082	1.165
H5	0.902	0.082	1.165
H6	-0.824	1.190	-0.772
H7	0.824	-1.190	-0.772

	C1	O2	O3	H4	H5	H6	H7
C1		1.4180	1.4180	1.1048	1.1048	1.9485	1.9485
O2	1.4180		2.3673	2.1011	2.0064	0.9765	2.5664
O3	1.4180	2.3673		2.0064	2.1011	2.5664	0.9765
H4	1.1048	2.1011	2.0064		1.8110	2.3190	2.8213
H5	1.1048	2.0064	2.1011	1.8110		2.8213	2.3190
H6	1.9485	0.9765	2.5664	2.3190	2.8213		2.8947
H7	1.9485	2.5664	0.9765	2.8213	2.3190	2.8947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	107.492	C1	O3	H7	107.492
O2	C1	O3	113.173	O2	C1	H4	112.183
O2	C1	H5	104.683	O3	C1	H4	104.683
O3	C1	H5	112.183	H4	C1	H5	110.086

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

using model chemistry: PBEPBE/6-31+G**

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	-0.490
3	O	-0.490
4	H	0.148
5	H	0.148
6	H	0.347
7	H	0.347

	x	y	z	Total
	0.000	0.000	-0.130	0.130
CHELPG
AIM
ESP

	x	y	z
x	3.419	-0.142	0.000
y	-0.142	3.994	0.000
z	0.000	0.000	3.652

<r²>	46.577
(<r²>)^1/2	6.825

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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