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	hartrees
Energy at 0K	-191.037781
Energy at 298.15K	-191.042975
HF Energy	-191.037781
Nuclear repulsion energy	81.313850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3795	3672	23.81
2	A	3032	2933	55.26
3	A	1526	1476	0.12
4	A	1388	1343	3.09
5	A	1202	1163	2.04
6	A	1030	996	92.32
7	A	554	536	59.66
8	A	375	363	60.94
9	B	3795	3671	44.24
10	B	3078	2978	37.52
11	B	1442	1395	49.03
12	B	1367	1323	34.32
13	B	1044	1011	284.70
14	B	1006	973	4.87
15	B	366	354	159.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.530
O2	0.000	1.174	-0.247
O3	0.000	-1.174	-0.247
H4	-0.891	-0.071	1.156
H5	0.891	0.071	1.156
H6	-0.812	1.199	-0.765
H7	0.812	-1.199	-0.765

	C1	O2	O3	H4	H5	H6	H7
C1		1.4082	1.4082	1.0913	1.0913	1.9426	1.9426
O2	1.4082		2.3485	2.0772	1.9949	0.9635	2.5612
O3	1.4082	2.3485		1.9949	2.0772	2.5612	0.9635
H4	1.0913	2.0772	1.9949		1.7879	2.3043	2.8040
H5	1.0913	1.9949	2.0772	1.7879		2.8040	2.3043
H6	1.9426	0.9635	2.5612	2.3043	2.8040		2.8963
H7	1.9426	2.5612	0.9635	2.8040	2.3043	2.8963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.534	C1	O3	H7	108.534
O2	C1	O3	112.998	O2	C1	H4	111.787
O2	C1	H5	105.193	O3	C1	H4	105.193
O3	C1	H5	111.787	H4	C1	H5	109.991

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

using model chemistry: B3LYPultrafine/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	0.015
2	O	-0.438
3	O	-0.438
4	H	0.299
5	H	0.299
6	H	0.131
7	H	0.131

	x	y	z	Total
	0.000	0.000	-0.057	0.057
CHELPG
AIM
ESP

	x	y	z
x	3.695	-0.153	0.000
y	-0.153	4.221	0.000
z	0.000	0.000	3.918

<r²>	45.951
(<r²>)^1/2	6.779

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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