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	hartrees
Energy at 0K	-230.231988
Energy at 298.15K	-230.239144
Nuclear repulsion energy	130.484416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3905	3742	0.00
2	A_g	3030	2904	0.00
3	A_g	1507	1444	0.00
4	A_g	1480	1419	0.00
5	A_g	1295	1241	0.00
6	A_g	1110	1064	0.00
7	A_g	1008	966	0.00
8	A_g	483	463	0.00
9	A_u	3094	2965	80.95
10	A_u	1223	1172	1.14
11	A_u	831	797	1.06
12	A_u	258	248	216.72
13	A_u	115	111	29.85
14	B_g	3067	2939	0.00
15	B_g	1300	1246	0.00
16	B_g	1154	1106	0.00
17	B_g	253	242	0.00
18	B_u	3905	3742	84.65
19	B_u	3035	2909	106.70
20	B_u	1513	1450	6.25
21	B_u	1396	1338	14.29
22	B_u	1196	1146	76.51
23	B_u	1096	1051	222.42
24	B_u	295	283	19.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.435	0.619	0.000
C2	-0.435	-0.619	0.000
O3	0.435	-1.739	0.000
O4	-0.435	1.739	0.000
H5	-0.093	-2.540	0.000
H6	0.093	2.540	0.000
H7	-1.080	-0.608	0.893
H8	-1.080	-0.608	-0.893
H9	1.080	0.608	0.893
H10	1.080	0.608	-0.893

	C1	C2	O3	O4	H5	H6	H7	H8	H9	H10
C1		1.5128	2.3582	1.4188	3.2027	1.9514	2.1445	2.1445	1.1015	1.1015
C2	1.5128		1.4188	2.3582	1.9514	3.2027	1.1015	1.1015	2.1445	2.1445
O3	2.3582	1.4188		3.5860	0.9592	4.2931	2.0910	2.0910	2.5933	2.5933
O4	1.4188	2.3582	3.5860		4.2931	0.9592	2.5933	2.5933	2.0910	2.0910
H5	3.2027	1.9514	0.9592	4.2931		5.0835	2.3457	2.3457	3.4766	3.4766
H6	1.9514	3.2027	4.2931	0.9592	5.0835		3.4766	3.4766	2.3457	2.3457
H7	2.1445	1.1015	2.0910	2.5933	2.3457	3.4766		1.7852	2.4797	3.0555
H8	2.1445	1.1015	2.0910	2.5933	2.3457	3.4766	1.7852		3.0555	2.4797
H9	1.1015	2.1445	2.5933	2.0910	3.4766	2.3457	2.4797	3.0555		1.7852
H10	1.1015	2.1445	2.5933	2.0910	3.4766	2.3457	3.0555	2.4797	1.7852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.064	C1	C2	H7	109.224
C1	C2	H8	109.224	C1	O4	H6	108.755
C2	C1	O4	107.064	C2	C1	H9	109.224
C2	C1	H10	109.224	C2	O3	H5	108.755
O3	C2	H7	111.513	O3	C2	H8	111.513
O4	C1	H9	111.513	O4	C1	H10	111.513
H7	C2	H8	108.263	H9	C1	H10	108.263

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.769
2	C	0.769
3	O	-0.485
4	O	-0.485
5	H	0.110
6	H	0.110
7	H	-0.197
8	H	-0.197
9	H	-0.197
10	H	-0.197

	x	y	z
x	5.440	-0.074	0.000
y	-0.074	6.381	0.000
z	0.000	0.000	4.923

<r²>	95.490
(<r²>)^1/2	9.772

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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