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	hartrees
Energy at 0K	-190.740766
Energy at 298.15K	-190.745992
HF Energy	-190.740766
Nuclear repulsion energy	80.853582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3628	3607	9.12
2	A	2920	2903	78.94
3	A	1449	1441	1.24
4	A	1356	1348	2.79
5	A	1165	1159	0.92
6	A	1010	1004	91.73
7	A	563	559	72.54
8	A	383	381	30.35
9	B	3629	3608	17.21
10	B	2966	2949	68.36
11	B	1395	1387	78.41
12	B	1322	1314	11.12
13	B	1051	1044	224.29
14	B	981	975	10.22
15	B	409	406	168.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.530
O2	0.000	1.180	-0.247
O3	0.000	-1.180	-0.247
H4	-0.903	-0.092	1.178
H5	0.903	0.092	1.178
H6	-0.814	1.140	-0.791
H7	0.814	-1.140	-0.791

	C1	O2	O3	H4	H5	H6	H7
C1		1.4126	1.4126	1.1150	1.1150	1.9253	1.9253
O2	1.4126		2.3594	2.1124	2.0071	0.9798	2.5175
O3	1.4126	2.3594		2.0071	2.1124	2.5175	0.9798
H4	1.1150	2.1124	2.0071		1.8152	2.3243	2.8146
H5	1.1150	2.0071	2.1124	1.8152		2.8146	2.3243
H6	1.9253	0.9798	2.5175	2.3243	2.8146		2.8006
H7	1.9253	2.5175	0.9798	2.8146	2.3243	2.8006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	105.751	C1	O3	H7	105.751
O2	C1	O3	113.257	O2	C1	H4	112.854
O2	C1	H5	104.518	O3	C1	H4	104.518
O3	C1	H5	112.854	H4	C1	H5	108.971

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

using model chemistry: PBEPBEultrafine/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	0.169
2	O	-0.244
3	O	-0.244
4	H	0.027
5	H	0.027
6	H	0.132
7	H	0.132

	x	y	z	Total
	0.000	0.000	-0.399	0.399
CHELPG
AIM
ESP

	x	y	z
x	3.002	-0.201	0.000
y	-0.201	3.113	0.000
z	0.000	0.000	3.100

<r²>	45.700
(<r²>)^1/2	6.760

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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