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	hartrees
Energy at 0K	-230.223223
Energy at 298.15K	-230.230261
Nuclear repulsion energy	128.172445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3705	3561	0.00
2	A_g	3040	2922	0.00
3	A_g	1530	1471	0.00
4	A_g	1476	1419	0.00
5	A_g	1274	1225	0.00
6	A_g	1033	993	0.00
7	A_g	991	952	0.00
8	A_g	465	447	0.00
9	A_u	3117	2996	129.79
10	A_u	1208	1161	2.58
11	A_u	860	827	0.04
12	A_u	259	249	380.29
13	A_u	117	112	27.80
14	B_g	3086	2966	0.00
15	B_g	1309	1258	0.00
16	B_g	1143	1098	0.00
17	B_g	227	218	0.00
18	B_u	3706	3562	16.10
19	B_u	3045	2927	114.54
20	B_u	1538	1478	7.36
21	B_u	1411	1356	1.27
22	B_u	1185	1139	97.35
23	B_u	1003	964	205.25
24	B_u	286	275	31.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.762	0.000
C2	0.000	-0.762	0.000
O3	1.409	-1.163	0.000
O4	-1.409	1.163	0.000
H5	1.493	-2.139	0.000
H6	-1.493	2.139	0.000
H7	-0.522	-1.132	0.894
H8	-0.522	-1.132	-0.894
H9	0.522	1.132	0.894
H10	0.522	1.132	-0.894

	C1	C2	O3	O4	H5	H6	H7	H8	H9	H10
C1		1.5243	2.3858	1.4651	3.2624	2.0306	2.1586	2.1586	1.0996	1.0996
C2	1.5243		1.4651	2.3858	2.0306	3.2624	1.0996	1.0996	2.1586	2.1586
O3	2.3858	1.4651		3.6544	0.9791	4.3958	2.1285	2.1285	2.6179	2.6179
O4	1.4651	2.3858	3.6544		4.3958	0.9791	2.6179	2.6179	2.1285	2.1285
H5	3.2624	2.0306	0.9791	4.3958		5.2163	2.4236	2.4236	3.5267	3.5267
H6	2.0306	3.2624	4.3958	0.9791	5.2163		3.5267	3.5267	2.4236	2.4236
H7	2.1586	1.0996	2.1285	2.6179	2.4236	3.5267		1.7889	2.4927	3.0682
H8	2.1586	1.0996	2.1285	2.6179	2.4236	3.5267	1.7889		3.0682	2.4927
H9	1.0996	2.1586	2.6179	2.1285	3.5267	2.4236	2.4927	3.0682		1.7889
H10	1.0996	2.1586	2.6179	2.1285	3.5267	2.4236	3.0682	2.4927	1.7889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.881	C1	C2	H7	109.641
C1	C2	H8	109.641	C1	O4	H6	110.790
C2	C1	O4	105.881	C2	C1	H9	109.641
C2	C1	H10	109.641	C2	O3	H5	110.790
O3	C2	H7	111.384	O3	C2	H8	111.384
O4	C1	H9	111.384	O4	C1	H10	111.384
H7	C2	H8	108.865	H9	C1	H10	108.865

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

using model chemistry: B3LYP/LANL2DZ

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	-0.241
2	C	-0.241
3	O	-0.505
4	O	-0.505
5	H	0.354
6	H	0.354
7	H	0.196
8	H	0.196
9	H	0.196
10	H	0.196

	x	y	z
x	4.425	-0.627	0.000
y	-0.627	4.869	0.000
z	0.000	0.000	3.263

<r²>	97.957
(<r²>)^1/2	9.897

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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