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	hartrees
Energy at 0K	-46.841241
Energy at 298.15K	-46.848294
Nuclear repulsion energy	75.794493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3810	3679	0.00
2	A_g	3014	2911	0.00
3	A_g	1518	1466	0.00
4	A_g	1485	1434	0.00
5	A_g	1291	1246	0.00
6	A_g	1071	1034	0.00
7	A_g	982	949	0.00
8	A_g	468	452	0.00
9	A_u	3075	2970	152.65
10	A_u	1214	1173	1.94
11	A_u	824	796	1.08
12	A_u	257	248	276.02
13	A_u	119	115	29.96
14	B_g	3045	2940	0.00
15	B_g	1291	1246	0.00
16	B_g	1145	1106	0.00
17	B_g	242	233	0.00
18	B_u	3810	3679	38.77
19	B_u	3018	2914	146.32
20	B_u	1529	1477	7.63
21	B_u	1399	1351	8.33
22	B_u	1189	1148	122.94
23	B_u	1059	1023	202.31
24	B_u	283	273	23.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.768	0.000
C2	0.000	-0.768	0.000
O3	1.380	-1.182	0.000
O4	-1.380	1.182	0.000
H5	1.395	-2.155	0.000
H6	-1.395	2.155	0.000
H7	-0.535	-1.133	0.899
H8	-0.535	-1.133	-0.899
H9	0.535	1.133	0.899
H10	0.535	1.133	-0.899

	C1	C2	O3	O4	H5	H6	H7	H8	H9	H10
C1		1.5367	2.3898	1.4411	3.2393	1.9670	2.1702	2.1702	1.1079	1.1079
C2	1.5367		1.4411	2.3898	1.9670	3.2393	1.1079	1.1079	2.1702	2.1702
O3	2.3898	1.4411		3.6351	0.9729	4.3407	2.1162	2.1162	2.6239	2.6239
O4	1.4411	2.3898	3.6351		4.3407	0.9729	2.6239	2.6239	2.1162	2.1162
H5	3.2393	1.9670	0.9729	4.3407		5.1345	2.3615	2.3615	3.5159	3.5159
H6	1.9670	3.2393	4.3407	0.9729	5.1345		3.5159	3.5159	2.3615	2.3615
H7	2.1702	1.1079	2.1162	2.6239	2.3615	3.5159		1.7985	2.5057	3.0843
H8	2.1702	1.1079	2.1162	2.6239	2.3615	3.5159	1.7985		3.0843	2.5057
H9	1.1079	2.1702	2.6239	2.1162	3.5159	2.3615	2.5057	3.0843		1.7985
H10	1.1079	2.1702	2.6239	2.1162	3.5159	2.3615	3.0843	2.5057	1.7985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.701	C1	C2	H7	109.216
C1	C2	H8	109.216	C1	O4	H6	107.551
C2	C1	O4	106.701	C2	C1	H9	109.216
C2	C1	H10	109.216	C2	O3	H5	107.551
O3	C2	H7	111.574	O3	C2	H8	111.574
O4	C1	H9	111.574	O4	C1	H10	111.574
H7	C2	H8	108.510	H9	C1	H10	108.510

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

using model chemistry: B3LYP/CEP-31G*

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	-0.178
2	C	-0.178
3	O	-0.474
4	O	-0.474
5	H	0.373
6	H	0.373
7	H	0.140
8	H	0.140
9	H	0.140
10	H	0.140

	x	y	z
x	4.526	-0.531	0.000
y	-0.531	5.144	0.000
z	0.000	0.000	3.493

<r²>	81.592
(<r²>)^1/2	9.033

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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