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	hartrees
Energy at 0K	-190.662631
Energy at 298.15K	-190.667845
HF Energy	-190.662631
Nuclear repulsion energy	79.371704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3495	3447	1.13
2	A	2996	2955	59.21
3	A	1503	1482	0.10
4	A	1358	1339	2.76
5	A	1166	1149	2.69
6	A	948	935	101.08
7	A	543	536	143.57
8	A	402	396	29.01
9	B	3497	3449	4.76
10	B	3059	3016	50.02
11	B	1406	1386	36.24
12	B	1331	1313	16.91
13	B	973	960	3.54
14	B	968	955	255.97
15	B	429	423	230.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.543
O2	0.000	1.207	-0.251
O3	0.000	-1.207	-0.251
H4	-0.901	-0.097	1.171
H5	0.901	0.097	1.171
H6	-0.831	1.229	-0.790
H7	0.831	-1.229	-0.790

	C1	O2	O3	H4	H5	H6	H7
C1		1.4445	1.4445	1.1026	1.1026	1.9945	1.9945
O2	1.4445		2.4138	2.1294	2.0166	0.9906	2.6298
O3	1.4445	2.4138		2.0166	2.1294	2.6298	0.9906
H4	1.1026	2.1294	2.0166		1.8116	2.3689	2.8509
H5	1.1026	2.0166	2.1294	1.8116		2.8509	2.3689
H6	1.9945	0.9906	2.6298	2.3689	2.8509		2.9672
H7	1.9945	2.6298	0.9906	2.8509	2.3689	2.9672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.540	C1	O3	H7	108.540
O2	C1	O3	113.341	O2	C1	H4	112.749
O2	C1	H5	103.881	O3	C1	H4	103.881
O3	C1	H5	112.749	H4	C1	H5	110.472

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

using model chemistry: PBEPBE/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	0.056
2	O	-0.555
3	O	-0.555
4	H	0.170
5	H	0.170
6	H	0.357
7	H	0.357

	x	y	z	Total
	0.000	0.000	-0.219	0.219
CHELPG
AIM
ESP

	x	y	z
x	2.819	-0.208	0.000
y	-0.208	3.042	0.000
z	0.000	0.000	2.761

<r²>	47.498
(<r²>)^1/2	6.892

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

using model chemistry: PBEPBE/6-31G

States and conformations

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