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	hartrees
Energy at 0K	-190.977651
Energy at 298.15K	-190.982880
HF Energy	-190.977651
Nuclear repulsion energy	81.847107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3862	3704	23.87
2	A	3043	2919	63.46
3	A	1534	1471	0.26
4	A	1403	1345	3.42
5	A	1218	1168	0.46
6	A	1060	1017	99.75
7	A	569	546	65.21
8	A	374	359	57.66
9	B	3861	3703	42.25
10	B	3089	2963	49.07
11	B	1453	1394	60.60
12	B	1382	1325	31.94
13	B	1102	1057	244.85
14	B	1016	975	24.70
15	B	374	359	167.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.525
O2	0.000	1.165	-0.246
O3	0.000	-1.165	-0.246
H4	-0.889	-0.073	1.157
H5	0.889	0.073	1.157
H6	-0.805	1.172	-0.768
H7	0.805	-1.172	-0.768

	C1	O2	O3	H4	H5	H6	H7
C1		1.3973	1.3973	1.0928	1.0928	1.9220	1.9220
O2	1.3973		2.3307	2.0712	1.9877	0.9597	2.5264
O3	1.3973	2.3307		1.9877	2.0712	2.5264	0.9597
H4	1.0928	2.0712	1.9877		1.7838	2.2937	2.7897
H5	1.0928	1.9877	2.0712	1.7838		2.7897	2.2937
H6	1.9220	0.9597	2.5264	2.2937	2.7897		2.8430
H7	1.9220	2.5264	0.9597	2.7897	2.2937	2.8430

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	107.816	C1	O3	H7	107.816
O2	C1	O3	113.021	O2	C1	H4	111.983
O2	C1	H5	105.268	O3	C1	H4	105.268
O3	C1	H5	111.983	H4	C1	H5	109.404

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

using model chemistry: mPW1PW91/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	0.189
2	O	-0.331
3	O	-0.331
4	H	0.041
5	H	0.041
6	H	0.195
7	H	0.195

	x	y	z	Total
	0.000	0.000	-0.221	0.221
CHELPG
AIM
ESP

	x	y	z
x	3.184	-0.152	0.000
y	-0.152	3.414	0.000
z	0.000	0.000	3.298

<r²>	45.066
(<r²>)^1/2	6.713

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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