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	hartrees
Energy at 0K	-230.210494
Energy at 298.15K	-230.217675
Nuclear repulsion energy	130.672406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3842	3698	0.00
2	A_g	2997	2885	0.00
3	A_g	1536	1479	0.00
4	A_g	1507	1451	0.00
5	A_g	1309	1260	0.00
6	A_g	1104	1063	0.00
7	A_g	1004	966	0.00
8	A_g	483	465	0.00
9	A_u	3053	2939	131.09
10	A_u	1239	1193	1.77
11	A_u	844	812	3.49
12	A_u	267	257	296.19
13	A_u	130	125	22.61
14	B_g	3022	2910	0.00
15	B_g	1317	1268	0.00
16	B_g	1168	1124	0.00
17	B_g	254	245	0.00
18	B_u	3842	3699	34.10
19	B_u	3002	2890	130.85
20	B_u	1546	1489	5.36
21	B_u	1427	1373	8.79
22	B_u	1207	1162	118.24
23	B_u	1095	1054	218.26
24	B_u	293	282	23.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.756	0.000
C2	0.000	-0.756	0.000
O3	1.353	-1.174	0.000
O4	-1.353	1.174	0.000
H5	1.374	-2.134	0.000
H6	-1.374	2.134	0.000
H7	-0.539	-1.112	0.889
H8	-0.539	-1.112	-0.889
H9	0.539	1.112	0.889
H10	0.539	1.112	-0.889

	C1	C2	O3	O4	H5	H6	H7	H8	H9	H10
C1		1.5110	2.3566	1.4160	3.1996	1.9463	2.1374	2.1374	1.0992	1.0992
C2	1.5110		1.4160	2.3566	1.9463	3.1996	1.0992	1.0992	2.1374	2.1374
O3	2.3566	1.4160		3.5824	0.9601	4.2870	2.0912	2.0912	2.5843	2.5843
O4	1.4160	2.3566	3.5824		4.2870	0.9601	2.5843	2.5843	2.0912	2.0912
H5	3.1996	1.9463	0.9601	4.2870		5.0762	2.3442	2.3442	3.4675	3.4675
H6	1.9463	3.1996	4.2870	0.9601	5.0762		3.4675	3.4675	2.3442	2.3442
H7	2.1374	1.0992	2.0912	2.5843	2.3442	3.4675		1.7782	2.4715	3.0447
H8	2.1374	1.0992	2.0912	2.5843	2.3442	3.4675	1.7782		3.0447	2.4715
H9	1.0992	2.1374	2.5843	2.0912	3.4675	2.3442	2.4715	3.0447		1.7782
H10	1.0992	2.1374	2.5843	2.0912	3.4675	2.3442	3.0447	2.4715	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.199	C1	C2	H7	108.920
C1	C2	H8	108.920	C1	O4	H6	108.471
C2	C1	O4	107.199	C2	C1	H9	108.920
C2	C1	H10	108.920	C2	O3	H5	108.471
O3	C2	H7	111.883	O3	C2	H8	111.883
O4	C1	H9	111.883	O4	C1	H10	111.883
H7	C2	H8	107.969	H9	C1	H10	107.969

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

using model chemistry: B3PW91/6-311G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.216
2	C	-0.216
3	O	-0.581
4	O	-0.581
5	H	0.397
6	H	0.397
7	H	0.200
8	H	0.200
9	H	0.200
10	H	0.200

<r²>	94.842
(<r²>)^1/2	9.739

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

using model chemistry: B3PW91/6-311G*

States and conformations

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