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	hartrees
Energy at 0K	-230.255336
Energy at 298.15K	-230.262364
Nuclear repulsion energy	130.660400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3877	3728	0.00
2	A_g	2993	2878	0.00
3	A_g	1517	1459	0.00
4	A_g	1482	1425	0.00
5	A_g	1287	1238	0.00
6	A_g	1097	1055	0.00
7	A_g	994	956	0.00
8	A_g	479	461	0.00
9	A_u	3049	2931	95.49
10	A_u	1224	1177	1.40
11	A_u	831	799	1.32
12	A_u	224	215	215.01
13	A_u	117	112	32.31
14	B_g	3019	2903	0.00
15	B_g	1303	1253	0.00
16	B_g	1159	1114	0.00
17	B_g	206	198	0.00
18	B_u	3878	3729	73.56
19	B_u	2999	2884	109.65
20	B_u	1529	1470	4.79
21	B_u	1408	1354	10.35
22	B_u	1191	1145	76.33
23	B_u	1084	1043	230.03
24	B_u	290	279	18.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.756	0.000
C2	0.000	-0.756	0.000
O3	1.352	-1.177	0.000
O4	-1.352	1.177	0.000
H5	1.372	-2.136	0.000
H6	-1.372	2.136	0.000
H7	-0.537	-1.113	0.887
H8	-0.537	-1.113	-0.887
H9	0.537	1.113	0.887
H10	0.537	1.113	-0.887

	C1	C2	O3	O4	H5	H6	H7	H8	H9	H10
C1		1.5118	2.3594	1.4166	3.2005	1.9457	2.1374	2.1374	1.0967	1.0967
C2	1.5118		1.4166	2.3594	1.9457	3.2005	1.0967	1.0967	2.1374	2.1374
O3	2.3594	1.4166		3.5862	0.9584	4.2893	2.0884	2.0884	2.5879	2.5879
O4	1.4166	2.3594	3.5862		4.2893	0.9584	2.5879	2.5879	2.0884	2.0884
H5	3.2005	1.9457	0.9584	4.2893		5.0767	2.3404	2.3404	3.4694	3.4694
H6	1.9457	3.2005	4.2893	0.9584	5.0767		3.4694	3.4694	2.3404	2.3404
H7	2.1374	1.0967	2.0884	2.5879	2.3404	3.4694		1.7737	2.4719	3.0424
H8	2.1374	1.0967	2.0884	2.5879	2.3404	3.4694	1.7737		3.0424	2.4719
H9	1.0967	2.1374	2.5879	2.0884	3.4694	2.3404	2.4719	3.0424		1.7737
H10	1.0967	2.1374	2.5879	2.0884	3.4694	2.3404	3.0424	2.4719	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.308	C1	C2	H7	109.006
C1	C2	H8	109.006	C1	O4	H6	108.479
C2	C1	O4	107.308	C2	C1	H9	109.006
C2	C1	H10	109.006	C2	O3	H5	108.479
O3	C2	H7	111.766	O3	C2	H8	111.766
O4	C1	H9	111.766	O4	C1	H10	111.766
H7	C2	H8	107.932	H9	C1	H10	107.932

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

using model chemistry: B3PW91/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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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	0.034
2	C	0.034
3	O	-0.338
4	O	-0.338
5	H	0.196
6	H	0.196
7	H	0.054
8	H	0.054
9	H	0.054
10	H	0.054

<r²>	95.045
(<r²>)^1/2	9.749

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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