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	hartrees
Energy at 0K	-190.887313
Energy at 298.15K	-190.892619
HF Energy	-190.887313
Nuclear repulsion energy	81.762582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3801	3604	16.72
2	A	3068	2910	70.01
3	A	1564	1483	1.23
4	A	1426	1352	3.77
5	A	1233	1169	0.51
6	A	1078	1022	110.35
7	A	584	554	98.29
8	A	409	388	41.33
9	B	3800	3604	29.47
10	B	3119	2957	66.18
11	B	1482	1406	86.97
12	B	1402	1329	27.11
13	B	1131	1073	233.33
14	B	1029	976	21.78
15	B	419	397	203.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.527
O2	0.000	1.166	-0.245
O3	0.000	-1.166	-0.245
H4	-0.890	-0.079	1.162
H5	0.890	0.079	1.162
H6	-0.803	1.148	-0.783
H7	0.803	-1.148	-0.783

	C1	O2	O3	H4	H5	H6	H7
C1		1.3979	1.3979	1.0961	1.0961	1.9179	1.9179
O2	1.3979		2.3314	2.0784	1.9876	0.9669	2.5073
O3	1.3979	2.3314		1.9876	2.0784	2.5073	0.9669
H4	1.0961	2.0784	1.9876		1.7872	2.3012	2.7911
H5	1.0961	1.9876	2.0784	1.7872		2.7911	2.3012
H6	1.9179	0.9669	2.5073	2.3012	2.7911		2.8012
H7	1.9179	2.5073	0.9669	2.7911	2.3012	2.8012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	106.976	C1	O3	H7	106.976
O2	C1	O3	112.996	O2	C1	H4	112.326
O2	C1	H5	105.033	O3	C1	H4	105.033
O3	C1	H5	112.326	H4	C1	H5	109.229

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

using model chemistry: mPW1PW91/6-31G*

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	0.093
2	O	-0.617
3	O	-0.617
4	H	0.163
5	H	0.163
6	H	0.407
7	H	0.407

	x	y	z	Total
	0.000	0.000	-0.344	0.344
CHELPG
AIM
ESP

	x	y	z
x	2.761	-0.133	0.000
y	-0.133	2.748	0.000
z	0.000	0.000	2.783

<r²>	44.942
(<r²>)^1/2	6.704

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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