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	hartrees
Energy at 0K	-191.030782
Energy at 298.15K	-191.035996
HF Energy	-191.030782
Nuclear repulsion energy	81.395692

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3797	3670	20.80
2	A	3022	2921	62.98
3	A	1531	1480	0.42
4	A	1394	1348	3.56
5	A	1208	1168	1.49
6	A	1032	998	97.28
7	A	560	541	64.74
8	A	375	363	55.22
9	B	3796	3669	36.77
10	B	3066	2964	50.57
11	B	1448	1400	56.13
12	B	1374	1328	34.39
13	B	1057	1022	261.16
14	B	1011	978	8.56
15	B	378	365	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	2.5453
O3	1.4067	2.3463		1.9936	2.0788	2.5453	0.9635
H4	1.0923	2.0788	1.9936		1.7864	2.3049	2.7996
H5	1.0923	1.9936	2.0788	1.7864		2.7996	2.3049
H6	1.9352	0.9635	2.5453	2.3049	2.7996		2.8642
H7	1.9352	2.5453	0.9635	2.7996	2.3049	2.8642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.010	C1	O3	H7	108.010
O2	C1	O3	113.025	O2	C1	H4	111.967
O2	C1	H5	105.138	O3	C1	H4	105.138
O3	C1	H5	111.967	H4	C1	H5	109.713

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/cc-pVTZ

States and conformations

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