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	hartrees
Energy at 0K	-190.936437
Energy at 298.15K	-190.941718
HF Energy	-190.936437
Nuclear repulsion energy	81.309897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3726	3569	11.21
2	A	3041	2913	70.23
3	A	1556	1491	1.69
4	A	1416	1356	3.81
5	A	1221	1169	1.30
6	A	1049	1005	106.58
7	A	576	552	93.45
8	A	405	388	36.36
9	B	3725	3569	19.06
10	B	3087	2958	67.53
11	B	1473	1411	84.24
12	B	1391	1333	27.35
13	B	1089	1044	240.32
14	B	1023	980	10.72
15	B	415	398	198.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.531
O2	0.000	1.173	-0.246
O3	0.000	-1.173	-0.246
H4	-0.892	-0.081	1.165
H5	0.892	0.081	1.165
H6	-0.803	1.151	-0.792
H7	0.803	-1.151	-0.792

	C1	O2	O3	H4	H5	H6	H7
C1		1.4072	1.4072	1.0975	1.0975	1.9286	1.9286
O2	1.4072		2.3464	2.0879	1.9950	0.9715	2.5186
O3	1.4072	2.3464		1.9950	2.0879	2.5186	0.9715
H4	1.0975	2.0879	1.9950		1.7918	2.3138	2.8015
H5	1.0975	1.9950	2.0879	1.7918		2.8015	2.3138
H6	1.9286	0.9715	2.5186	2.3138	2.8015		2.8064
H7	1.9286	2.5186	0.9715	2.8015	2.3138	2.8064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	106.919	C1	O3	H7	106.919
O2	C1	O3	112.964	O2	C1	H4	112.352
O2	C1	H5	104.926	O3	C1	H4	104.926
O3	C1	H5	112.352	H4	C1	H5	109.442

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

using model chemistry: B3LYPultrafine/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	0.137
2	O	-0.598
3	O	-0.598
4	H	0.139
5	H	0.139
6	H	0.390
7	H	0.390

	x	y	z	Total
	0.000	0.000	-0.348	0.348
CHELPG
AIM
ESP

	x	y	z
x	2.808	-0.153	0.000
y	-0.153	2.806	0.000
z	0.000	0.000	2.839

<r²>	45.387
(<r²>)^1/2	6.737

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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