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	hartrees
Energy at 0K	-230.208485
Energy at 298.15K	-230.215341
HF Energy	-230.208485
Nuclear repulsion energy	129.762922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3769	3717	0.00
2	A_g	2927	2886	0.00
3	A_g	1491	1470	0.00
4	A_g	1450	1429	0.00
5	A_g	1266	1248	0.00
6	A_g	1038	1023	0.00
7	A_g	962	949	0.00
8	A_g	467	460	0.00
9	A_u	2980	2939	116.59
10	A_u	1196	1179	0.89
11	A_u	819	807	1.34
12	A_u	191	188	184.82
13	A_u	110	108	46.91
14	B_g	2950	2909	0.00
15	B_g	1279	1262	0.00
16	B_g	1134	1118	0.00
17	B_g	168	166	0.00
18	B_u	3770	3717	46.81
19	B_u	2934	2892	128.72
20	B_u	1503	1482	4.11
21	B_u	1385	1366	8.63
22	B_u	1174	1158	76.90
23	B_u	1021	1007	219.65
24	B_u	288	284	17.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.438	0.622	0.000
C2	-0.438	-0.622	0.000
O3	0.438	-1.753	0.000
O4	-0.438	1.753	0.000
H5	-0.109	-2.546	0.000
H6	0.109	2.546	0.000
H7	-1.084	-0.608	0.891
H8	-1.084	-0.608	-0.891
H9	1.084	0.608	0.891
H10	1.084	0.608	-0.891

	C1	C2	O3	O4	H5	H6	H7	H8	H9	H10
C1		1.5206	2.3751	1.4305	3.2149	1.9524	2.1493	2.1493	1.1006	1.1006
C2	1.5206		1.4305	2.3751	1.9524	3.2149	1.1006	1.1006	2.1493	2.1493
O3	2.3751	1.4305		3.6142	0.9632	4.3122	2.1026	2.1026	2.6048	2.6048
O4	1.4305	2.3751	3.6142		4.3122	0.9632	2.6048	2.6048	2.1026	2.1026
H5	3.2149	1.9524	0.9632	4.3122		5.0974	2.3457	2.3457	3.4877	3.4877
H6	1.9524	3.2149	4.3122	0.9632	5.0974		3.4877	3.4877	2.3457	2.3457
H7	2.1493	1.1006	2.1026	2.6048	2.3457	3.4877		1.7815	2.4851	3.0577
H8	2.1493	1.1006	2.1026	2.6048	2.3457	3.4877	1.7815		3.0577	2.4851
H9	1.1006	2.1493	2.6048	2.1026	3.4877	2.3457	2.4851	3.0577		1.7815
H10	1.1006	2.1493	2.6048	2.1026	3.4877	2.3457	3.0577	2.4851	1.7815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.462	C1	C2	H7	109.093
C1	C2	H8	109.093	C1	O4	H6	108.016
C2	C1	O4	107.462	C2	C1	H9	109.093
C2	C1	H10	109.093	C2	O3	H5	108.016
O3	C2	H7	111.588	O3	C2	H8	111.588
O4	C1	H9	111.588	O4	C1	H10	111.588
H7	C2	H8	107.972	H9	C1	H10	107.972

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

using model chemistry: B97D3/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	0.042
2	C	0.042
3	O	-0.332
4	O	-0.332
5	H	0.197
6	H	0.197
7	H	0.047
8	H	0.047
9	H	0.047
10	H	0.047

	x	y	z
x	5.133	0.086	0.000
y	0.086	6.121	0.000
z	0.000	0.000	4.505

<r²>	96.238
(<r²>)^1/2	9.810

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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