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	hartrees
Energy at 0K	-230.268577
Energy at 298.15K	-230.275463
Nuclear repulsion energy	129.043633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3693	3682	0.00
2	A_g	2907	2898	0.00
3	A_g	1484	1480	0.00
4	A_g	1432	1428	0.00
5	A_g	1254	1250	0.00
6	A_g	1008	1005	0.00
7	A_g	949	946	0.00
8	A_g	459	458	0.00
9	A_u	2955	2946	106.22
10	A_u	1180	1177	0.66
11	A_u	817	815	1.18
12	A_u	214	213	197.09
13	A_u	104	103	32.91
14	B_g	2926	2917	0.00
15	B_g	1268	1264	0.00
16	B_g	1125	1121	0.00
17	B_g	194	193	0.00
18	B_u	3694	3683	42.38
19	B_u	2914	2905	116.40
20	B_u	1497	1493	3.68
21	B_u	1373	1369	7.76
22	B_u	1163	1160	82.99
23	B_u	992	989	201.84
24	B_u	283	283	17.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.763	0.000
C2	0.000	-0.763	0.000
O3	1.379	-1.184	0.000
O4	-1.379	1.184	0.000
H5	1.395	-2.155	0.000
H6	-1.395	2.155	0.000
H7	-0.536	-1.126	0.892
H8	-0.536	-1.126	-0.892
H9	0.536	1.126	0.892
H10	0.536	1.126	-0.892

	C1	C2	O3	O4	H5	H6	H7	H8	H9	H10
C1		1.5266	2.3863	1.4418	3.2342	1.9703	2.1567	2.1567	1.1021	1.1021
C2	1.5266		1.4418	2.3863	1.9703	3.2342	1.1021	1.1021	2.1567	2.1567
O3	2.3863	1.4418		3.6354	0.9704	4.3409	2.1131	2.1131	2.6160	2.6160
O4	1.4418	2.3863	3.6354		4.3409	0.9704	2.6160	2.6160	2.1131	2.1131
H5	3.2342	1.9703	0.9704	4.3409		5.1336	2.3628	2.3628	3.5064	3.5064
H6	1.9703	3.2342	4.3409	0.9704	5.1336		3.5064	3.5064	2.3628	2.3628
H7	2.1567	1.1021	2.1131	2.6160	2.3628	3.5064		1.7849	2.4931	3.0661
H8	2.1567	1.1021	2.1131	2.6160	2.3628	3.5064	1.7849		3.0661	2.4931
H9	1.1021	2.1567	2.6160	2.1131	3.5064	2.3628	2.4931	3.0661		1.7849
H10	1.1021	2.1567	2.6160	2.1131	3.5064	2.3628	3.0661	2.4931	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.975	C1	C2	H7	109.195
C1	C2	H8	109.195	C1	O4	H6	107.931
C2	C1	O4	106.975	C2	C1	H9	109.195
C2	C1	H10	109.195	C2	O3	H5	107.931
O3	C2	H7	111.639	O3	C2	H8	111.639
O4	C1	H9	111.639	O4	C1	H10	111.639
H7	C2	H8	108.154	H9	C1	H10	108.154

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

using model chemistry: BLYP/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	0.038
2	C	0.038
3	O	-0.338
4	O	-0.338
5	H	0.195
6	H	0.195
7	H	0.052
8	H	0.052
9	H	0.052
10	H	0.052

<r²>	97.381
(<r²>)^1/2	9.868

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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