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	hartrees
Energy at 0K	-191.030783
Energy at 298.15K	-191.035989
HF Energy	-191.030783
Nuclear repulsion energy	81.395230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3796	3670	20.79
2	A	3023	2922	62.97
3	A	1531	1480	0.41
4	A	1394	1347	3.54
5	A	1207	1167	1.47
6	A	1032	998	97.40
7	A	559	540	63.54
8	A	371	358	56.40
9	B	3796	3669	36.80
10	B	3067	2964	50.55
11	B	1448	1399	55.76
12	B	1374	1328	34.44
13	B	1057	1022	261.07
14	B	1011	977	8.87
15	B	374	362	166.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.529
O2	0.000	1.173	-0.247
O3	0.000	-1.173	-0.247
H4	-0.890	-0.074	1.158
H5	0.890	0.074	1.158
H6	-0.808	1.183	-0.772
H7	0.808	-1.183	-0.772

	C1	O2	O3	H4	H5	H6	H7
C1		1.4067	1.4067	1.0923	1.0923	1.9352	1.9352
O2	1.4067		2.3463	2.0788	1.9936	0.9635	2.5454
O3	1.4067	2.3463		1.9936	2.0788	2.5454	0.9635
H4	1.0923	2.0788	1.9936		1.7865	2.3047	2.7997
H5	1.0923	1.9936	2.0788	1.7865		2.7997	2.3047
H6	1.9352	0.9635	2.5454	2.3047	2.7997		2.8646
H7	1.9352	2.5454	0.9635	2.7997	2.3047	2.8646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.010	C1	O3	H7	108.010
O2	C1	O3	113.023	O2	C1	H4	111.964
O2	C1	H5	105.140	O3	C1	H4	105.140
O3	C1	H5	111.964	H4	C1	H5	109.716

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

using model chemistry: B3LYP/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	0.177
2	O	-0.342
3	O	-0.342
4	H	0.054
5	H	0.054
6	H	0.199
7	H	0.199

	x	y	z	Total
	0.000	0.000	-0.191	0.191
CHELPG
AIM
ESP

	x	y	z
x	3.233	-0.172	0.000
y	-0.172	3.489	0.000
z	0.000	0.000	3.349

<r²>	45.597
(<r²>)^1/2	6.753

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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