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	hartrees
Energy at 0K	-230.345516
Energy at 298.15K	-230.352551
Nuclear repulsion energy	130.282508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3842	3714	0.00
2	A_g	2989	2889	0.00
3	A_g	1524	1473	0.00
4	A_g	1481	1432	0.00
5	A_g	1287	1244	0.00
6	A_g	1073	1038	0.00
7	A_g	986	954	0.00
8	A_g	478	462	0.00
9	A_u	3041	2940	99.67
10	A_u	1224	1183	1.40
11	A_u	837	809	1.47
12	A_u	227	219	215.81
13	A_u	117	113	31.28
14	B_g	3012	2911	0.00
15	B_g	1307	1263	0.00
16	B_g	1161	1123	0.00
17	B_g	209	202	0.00
18	B_u	3843	3714	68.18
19	B_u	2996	2896	109.86
20	B_u	1537	1485	4.34
21	B_u	1413	1366	9.39
22	B_u	1191	1152	90.67
23	B_u	1059	1024	218.11
24	B_u	293	284	18.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.758	0.000
C2	0.000	-0.758	0.000
O3	1.361	-1.178	0.000
O4	-1.361	1.178	0.000
H5	1.386	-2.137	0.000
H6	-1.386	2.137	0.000
H7	-0.533	-1.116	0.887
H8	-0.533	-1.116	-0.887
H9	0.533	1.116	0.887
H10	0.533	1.116	-0.887

	C1	C2	O3	O4	H5	H6	H7	H8	H9	H10
C1		1.5151	2.3656	1.4240	3.2097	1.9559	2.1406	2.1406	1.0951	1.0951
C2	1.5151		1.4240	2.3656	1.9559	3.2097	1.0951	1.0951	2.1406	2.1406
O3	2.3656	1.4240		3.5989	0.9601	4.3051	2.0921	2.0921	2.5947	2.5947
O4	1.4240	2.3656	3.5989		4.3051	0.9601	2.5947	2.5947	2.0921	2.0921
H5	3.2097	1.9559	0.9601	4.3051		5.0951	2.3480	2.3480	3.4786	3.4786
H6	1.9559	3.2097	4.3051	0.9601	5.0951		3.4786	3.4786	2.3480	2.3480
H7	2.1406	1.0951	2.0921	2.5947	2.3480	3.4786		1.7730	2.4746	3.0442
H8	2.1406	1.0951	2.0921	2.5947	2.3480	3.4786	1.7730		3.0442	2.4746
H9	1.0951	2.1406	2.5947	2.0921	3.4786	2.3480	2.4746	3.0442		1.7730
H10	1.0951	2.1406	2.5947	2.0921	3.4786	2.3480	3.0442	2.4746	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.157	C1	C2	H7	109.132
C1	C2	H8	109.132	C1	O4	H6	108.685
C2	C1	O4	107.157	C2	C1	H9	109.132
C2	C1	H10	109.132	C2	O3	H5	108.685
O3	C2	H7	111.637	O3	C2	H8	111.637
O4	C1	H9	111.637	O4	C1	H10	111.637
H7	C2	H8	108.101	H9	C1	H10	108.101

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

using model chemistry: B3LYP/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	ESP
1	C	0.031	0.205
2	C	0.031	0.212
3	O	-0.349	-0.629
4	O	-0.349	-0.629
5	H	0.200	0.386
6	H	0.200	0.387
7	H	0.059	0.017
8	H	0.059	0.017
9	H	0.059	0.018
10	H	0.059	0.018

	x	y	z
x	5.205	-0.426	0.000
y	-0.426	5.687	0.000
z	0.000	0.000	4.379

<r²>	95.715
(<r²>)^1/2	9.783

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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