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	hartrees
Energy at 0K	-230.081323
Energy at 298.15K	-230.088247
HF Energy	-230.081323
Nuclear repulsion energy	129.700232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3745	3700	0.00
2	A_g	2916	2881	0.00
3	A_g	1467	1449	0.00
4	A_g	1429	1412	0.00
5	A_g	1250	1235	0.00
6	A_g	1046	1034	0.00
7	A_g	966	954	0.00
8	A_g	465	460	0.00
9	A_u	2971	2935	92.91
10	A_u	1178	1164	0.70
11	A_u	808	798	1.19
12	A_u	224	221	200.13
13	A_u	108	107	34.19
14	B_g	2941	2906	0.00
15	B_g	1260	1245	0.00
16	B_g	1118	1104	0.00
17	B_g	202	200	0.00
18	B_u	3746	3700	56.00
19	B_u	2923	2888	111.13
20	B_u	1479	1461	4.68
21	B_u	1363	1347	8.35
22	B_u	1160	1146	65.87
23	B_u	1030	1018	219.67
24	B_u	284	281	18.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.437	0.622	0.000
C2	-0.437	-0.622	0.000
O3	0.437	-1.756	0.000
O4	-0.437	1.756	0.000
H5	-0.107	-2.558	0.000
H6	0.107	2.558	0.000
H7	-1.085	-0.608	0.894
H8	-1.085	-0.608	-0.894
H9	1.085	0.608	0.894
H10	1.085	0.608	-0.894

	C1	C2	O3	O4	H5	H6	H7	H8	H9	H10
C1		1.5205	2.3785	1.4312	3.2262	1.9632	2.1516	2.1516	1.1044	1.1044
C2	1.5205		1.4312	2.3785	1.9632	3.2262	1.1044	1.1044	2.1516	2.1516
O3	2.3785	1.4312		3.6193	0.9687	4.3264	2.1055	2.1055	2.6096	2.6096
O4	1.4312	2.3785	3.6193		4.3264	0.9687	2.6096	2.6096	2.1055	2.1055
H5	3.2262	1.9632	0.9687	4.3264		5.1199	2.3570	2.3570	3.4992	3.4992
H6	1.9632	3.2262	4.3264	0.9687	5.1199		3.4992	3.4992	2.3570	2.3570
H7	2.1516	1.1044	2.1055	2.6096	2.3570	3.4992		1.7878	2.4880	3.0637
H8	2.1516	1.1044	2.1055	2.6096	2.3570	3.4992	1.7878		3.0637	2.4880
H9	1.1044	2.1516	2.6096	2.1055	3.4992	2.3570	2.4880	3.0637		1.7878
H10	1.1044	2.1516	2.6096	2.1055	3.4992	2.3570	3.0637	2.4880	1.7878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.338	C1	C2	H7	109.076
C1	C2	H8	109.076	C1	O4	H6	108.225
C2	C1	O4	107.338	C2	C1	H9	109.076
C2	C1	H10	109.076	C2	O3	H5	108.225
O3	C2	H7	111.619	O3	C2	H8	111.619
O4	C1	H9	111.619	O4	C1	H10	111.619
H7	C2	H8	108.064	H9	C1	H10	108.064

All results from a given calculation for C₂H₆O₂ (1,2-Ethanediol)

using model chemistry: PBEPBE/Def2TZVPP

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	-0.024
2	C	-0.024
3	O	-0.319
4	O	-0.319
5	H	0.190
6	H	0.190
7	H	0.076
8	H	0.076
9	H	0.076
10	H	0.076

	x	y	z
x	5.315	0.038	0.000
y	0.038	6.301	0.000
z	0.000	0.000	4.757

<r²>	96.398
(<r²>)^1/2	9.818

All results from a given calculation for C2H6O2 (1,2-Ethanediol)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₆O₂ (1,2-Ethanediol)