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	hartrees
Energy at 0K	-46.786598
Energy at 298.15K	-46.793613
Nuclear repulsion energy	75.177738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3675	3582	0.00
2	A_g	2988	2912	0.00
3	A_g	1528	1489	0.00
4	A_g	1469	1432	0.00
5	A_g	1262	1230	0.00
6	A_g	1029	1003	0.00
7	A_g	976	951	0.00
8	A_g	457	445	0.00
9	A_u	3068	2990	128.93
10	A_u	1197	1167	2.10
11	A_u	843	822	1.45
12	A_u	246	240	356.07
13	A_u	111	108	30.00
14	B_g	3036	2959	0.00
15	B_g	1295	1262	0.00
16	B_g	1134	1105	0.00
17	B_g	219	213	0.00
18	B_u	3677	3584	14.32
19	B_u	2992	2915	117.08
20	B_u	1541	1502	5.83
21	B_u	1392	1357	1.59
22	B_u	1167	1137	97.18
23	B_u	999	973	217.94
24	B_u	282	275	30.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.766	0.000
C2	0.000	-0.766	0.000
O3	1.416	-1.170	0.000
O4	-1.416	1.170	0.000
H5	1.494	-2.146	0.000
H6	-1.494	2.146	0.000
H7	-0.518	-1.136	0.896
H8	-0.518	-1.136	-0.896
H9	0.518	1.136	0.896
H10	0.518	1.136	-0.896

	C1	C2	O3	O4	H5	H6	H7	H8	H9	H10
C1		1.5320	2.3984	1.4723	3.2726	2.0336	2.1660	2.1660	1.0998	1.0998
C2	1.5320		1.4723	2.3984	2.0336	3.2726	1.0998	1.0998	2.1660	2.1660
O3	2.3984	1.4723		3.6733	0.9789	4.4114	2.1321	2.1321	2.6322	2.6322
O4	1.4723	2.3984	3.6733		4.4114	0.9789	2.6322	2.6322	2.1321	2.1321
H5	3.2726	2.0336	0.9789	4.4114		5.2292	2.4232	2.4232	3.5395	3.5395
H6	2.0336	3.2726	4.4114	0.9789	5.2292		3.5395	3.5395	2.4232	2.4232
H7	2.1660	1.0998	2.1321	2.6322	2.4232	3.5395		1.7929	2.4981	3.0749
H8	2.1660	1.0998	2.1321	2.6322	2.4232	3.5395	1.7929		3.0749	2.4981
H9	1.0998	2.1660	2.6322	2.1321	3.5395	2.4232	2.4981	3.0749		1.7929
H10	1.0998	2.1660	2.6322	2.1321	3.5395	2.4232	3.0749	2.4981	1.7929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.924	C1	C2	H7	109.681
C1	C2	H8	109.681	C1	O4	H6	110.502
C2	C1	O4	105.924	C2	C1	H9	109.681
C2	C1	H10	109.681	C2	O3	H5	110.502
O3	C2	H7	111.153	O3	C2	H8	111.153
O4	C1	H9	111.153	O4	C1	H10	111.153
H7	C2	H8	109.196	H9	C1	H10	109.196

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

using model chemistry: B3LYP/CEP-121G

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	-0.130
2	C	-0.130
3	O	-0.489
4	O	-0.489
5	H	0.342
6	H	0.342
7	H	0.138
8	H	0.138
9	H	0.138
10	H	0.138

	x	y	z
x	4.982	-0.539	0.000
y	-0.539	5.338	0.000
z	0.000	0.000	3.929

<r²>	83.143
(<r²>)^1/2	9.118

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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