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	hartrees
Energy at 0K	-190.954654
Energy at 298.15K	-190.959938
HF Energy	-190.954654
Nuclear repulsion energy	81.562962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3825	3689	22.73
2	A	3038	2930	64.33
3	A	1522	1468	0.49
4	A	1394	1345	3.31
5	A	1210	1167	1.56
6	A	1045	1008	106.80
7	A	576	555	88.82
8	A	405	391	51.73
9	B	3825	3688	39.80
10	B	3087	2977	46.80
11	B	1457	1405	61.57
12	B	1369	1320	25.29
13	B	1072	1034	268.04
14	B	1018	981	10.91
15	B	405	391	195.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.528
O2	0.000	1.169	-0.246
O3	0.000	-1.169	-0.246
H4	-0.891	-0.075	1.159
H5	0.891	0.075	1.159
H6	-0.807	1.177	-0.773
H7	0.807	-1.177	-0.773

	C1	O2	O3	H4	H5	H6	H7
C1		1.4026	1.4026	1.0944	1.0944	1.9311	1.9311
O2	1.4026		2.3389	2.0778	1.9913	0.9634	2.5365
O3	1.4026	2.3389		1.9913	2.0778	2.5365	0.9634
H4	1.0944	2.0778	1.9913		1.7889	2.3038	2.7979
H5	1.0944	1.9913	2.0778	1.7889		2.7979	2.3038
H6	1.9311	0.9634	2.5365	2.3038	2.7979		2.8536
H7	1.9311	2.5365	0.9634	2.7979	2.3038	2.8536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	107.969	C1	O3	H7	107.969
O2	C1	O3	112.983	O2	C1	H4	112.052
O2	C1	H5	105.112	O3	C1	H4	105.112
O3	C1	H5	112.052	H4	C1	H5	109.637

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

using model chemistry: B3PW91/TZVP

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	0.009
2	O	-0.382
3	O	-0.382
4	H	0.111
5	H	0.111
6	H	0.267
7	H	0.267

	x	y	z	Total
	0.000	0.000	-0.185	0.185
CHELPG
AIM
ESP

	x	y	z
x	3.129	-0.143	0.000
y	-0.143	3.347	0.000
z	0.000	0.000	3.247

<r²>	45.495
(<r²>)^1/2	6.745

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

using model chemistry: B3PW91/TZVP

States and conformations

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