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	hartrees
Energy at 0K	-190.824316
Energy at 298.15K	-190.829532
HF Energy	-190.824316
Nuclear repulsion energy	81.778052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3853	3704	26.59
2	A	3042	2925	57.12
3	A	1523	1464	0.05
4	A	1393	1340	3.06
5	A	1210	1164	0.61
6	A	1060	1019	95.11
7	A	565	544	61.05
8	A	374	360	61.07
9	B	3852	3704	49.39
10	B	3090	2971	37.97
11	B	1443	1387	55.28
12	B	1373	1320	30.92
13	B	1096	1054	258.53
14	B	1010	971	24.91
15	B	367	353	161.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.526
O2	0.000	1.166	-0.246
O3	0.000	-1.166	-0.246
H4	-0.891	-0.071	1.156
H5	0.891	0.071	1.156
H6	-0.810	1.183	-0.763
H7	0.810	-1.183	-0.763

	C1	O2	O3	H4	H5	H6	H7
C1		1.3980	1.3980	1.0938	1.0938	1.9279	1.9279
O2	1.3980		2.3313	2.0711	1.9896	0.9608	2.5378
O3	1.3980	2.3313		1.9896	2.0711	2.5378	0.9608
H4	1.0938	2.0711	1.9896		1.7874	2.2942	2.7951
H5	1.0938	1.9896	2.0711	1.7874		2.7951	2.2942
H6	1.9279	0.9608	2.5378	2.2942	2.7951		2.8677
H7	1.9279	2.5378	0.9608	2.7951	2.2942	2.8677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.199	C1	O3	H7	108.199
O2	C1	O3	112.983	O2	C1	H4	111.864
O2	C1	H5	105.316	O3	C1	H4	105.316
O3	C1	H5	111.864	H4	C1	H5	109.589

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

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	-0.033
2	O	-0.417
3	O	-0.417
4	H	0.296
5	H	0.296
6	H	0.137
7	H	0.137

	x	y	z	Total
	0.000	0.000	-0.115	0.115
CHELPG
AIM
ESP

	x	y	z
x	3.630	-0.139	0.000
y	-0.139	4.096	0.000
z	0.000	0.000	3.849

<r²>	45.384
(<r²>)^1/2	6.737

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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