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	hartrees
Energy at 0K	-228.880248
Energy at 298.15K	-228.887402
Nuclear repulsion energy	128.968419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3545	3401	0.00
2	A_g	3017	2895	0.00
3	A_g	1586	1521	0.00
4	A_g	1494	1433	0.00
5	A_g	1310	1257	0.00
6	A_g	1046	1003	0.00
7	A_g	993	952	0.00
8	A_g	466	447	0.00
9	A_u	3076	2951	125.70
10	A_u	1217	1168	0.42
11	A_u	885	849	2.08
12	A_u	272	261	318.59
13	A_u	132	126	10.88
14	B_g	3043	2919	0.00
15	B_g	1347	1292	0.00
16	B_g	1154	1107	0.00
17	B_g	266	256	0.00
18	B_u	3546	3402	2.90
19	B_u	3025	2902	87.19
20	B_u	1598	1533	5.87
21	B_u	1439	1381	4.15
22	B_u	1217	1168	90.37
23	B_u	1036	994	169.66
24	B_u	271	260	27.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.760	0.000
C2	0.000	-0.760	0.000
O3	1.402	-1.141	0.000
O4	-1.402	1.141	0.000
H5	1.448	-2.131	0.000
H6	-1.448	2.131	0.000
H7	-0.544	-1.106	0.891
H8	-0.544	-1.106	-0.891
H9	0.544	1.106	0.891
H10	0.544	1.106	-0.891

	C1	C2	O3	O4	H5	H6	H7	H8	H9	H10
C1		1.5199	2.3624	1.4533	3.2331	1.9941	2.1382	2.1382	1.0996	1.0996
C2	1.5199		1.4533	2.3624	1.9941	3.2331	1.0996	1.0996	2.1382	2.1382
O3	2.3624	1.4533		3.6161	0.9905	4.3395	2.1407	2.1407	2.5654	2.5654
O4	1.4533	2.3624	3.6161		4.3395	0.9905	2.5654	2.5654	2.1407	2.1407
H5	3.2331	1.9941	0.9905	4.3395		5.1525	2.4108	2.4108	3.4768	3.4768
H6	1.9941	3.2331	4.3395	0.9905	5.1525		3.4768	3.4768	2.4108	2.4108
H7	2.1382	1.0996	2.1407	2.5654	2.4108	3.4768		1.7814	2.4655	3.0417
H8	2.1382	1.0996	2.1407	2.5654	2.4108	3.4768	1.7814		3.0417	2.4655
H9	1.0996	2.1382	2.5654	2.1407	3.4768	2.4108	2.4655	3.0417		1.7814
H10	1.0996	2.1382	2.5654	2.1407	3.4768	2.4108	3.0417	2.4655	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.205	C1	C2	H7	108.359
C1	C2	H8	108.359	C1	O4	H6	107.867
C2	C1	O4	105.205	C2	C1	H9	108.359
C2	C1	H10	108.359	C2	O3	H5	107.867
O3	C2	H7	113.247	O3	C2	H8	113.247
O4	C1	H9	113.247	O4	C1	H10	113.247
H7	C2	H8	108.197	H9	C1	H10	108.197

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

using model chemistry: B3PW91/3-21G*

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	-0.193
2	C	-0.193
3	O	-0.572
4	O	-0.572
5	H	0.353
6	H	0.353
7	H	0.206
8	H	0.206
9	H	0.206
10	H	0.206

<r²>	96.016
(<r²>)^1/2	9.799

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

using model chemistry: B3PW91/3-21G*

States and conformations

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