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	hartrees
Energy at 0K	-230.208719
Energy at 298.15K	-230.215798
Nuclear repulsion energy	130.626774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3922	3733	0.00
2	A_g	3036	2890	0.00
3	A_g	1532	1458	0.00
4	A_g	1490	1419	0.00
5	A_g	1288	1226	0.00
6	A_g	1115	1061	0.00
7	A_g	1000	951	0.00
8	A_g	485	461	0.00
9	A_u	3099	2950	88.14
10	A_u	1237	1177	1.34
11	A_u	836	796	1.93
12	A_u	241	229	272.43
13	A_u	117	112	38.27
14	B_g	3072	2924	0.00
15	B_g	1311	1248	0.00
16	B_g	1166	1110	0.00
17	B_g	224	213	0.00
18	B_u	3922	3733	88.54
19	B_u	3041	2895	109.98
20	B_u	1540	1466	6.99
21	B_u	1405	1337	5.03
22	B_u	1186	1129	80.69
23	B_u	1105	1051	249.16
24	B_u	295	280	23.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.757	0.000
C2	0.000	-0.757	0.000
O3	1.354	-1.172	0.000
O4	-1.354	1.172	0.000
H5	1.390	-2.131	0.000
H6	-1.390	2.131	0.000
H7	-0.534	-1.116	0.889
H8	-0.534	-1.116	-0.889
H9	0.534	1.116	0.889
H10	0.534	1.116	-0.889

	C1	C2	O3	O4	H5	H6	H7	H8	H9	H10
C1		1.5138	2.3567	1.4164	3.2051	1.9546	2.1409	2.1409	1.0975	1.0975
C2	1.5138		1.4164	2.3567	1.9546	3.2051	1.0975	1.0975	2.1409	2.1409
O3	2.3567	1.4164		3.5817	0.9600	4.2942	2.0876	2.0876	2.5881	2.5881
O4	1.4164	2.3567	3.5817		4.2942	0.9600	2.5881	2.5881	2.0876	2.0876
H5	3.2051	1.9546	0.9600	4.2942		5.0888	2.3499	2.3499	3.4739	3.4739
H6	1.9546	3.2051	4.2942	0.9600	5.0888		3.4739	3.4739	2.3499	2.3499
H7	2.1409	1.0975	2.0876	2.5881	2.3499	3.4739		1.7787	2.4739	3.0470
H8	2.1409	1.0975	2.0876	2.5881	2.3499	3.4739	1.7787		3.0470	2.4739
H9	1.0975	2.1409	2.5881	2.0876	3.4739	2.3499	2.4739	3.0470		1.7787
H10	1.0975	2.1409	2.5881	2.0876	3.4739	2.3499	3.0470	2.4739	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.034	C1	C2	H7	109.095
C1	C2	H8	109.095	C1	O4	H6	109.172
C2	C1	O4	107.034	C2	C1	H9	109.095
C2	C1	H10	109.095	C2	O3	H5	109.172
O3	C2	H7	111.654	O3	C2	H8	111.654
O4	C1	H9	111.654	O4	C1	H10	111.654
H7	C2	H8	108.256	H9	C1	H10	108.256

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.132
2	C	-0.132
3	O	-0.541
4	O	-0.541
5	H	0.358
6	H	0.358
7	H	0.157
8	H	0.157
9	H	0.157
10	H	0.157

<r²>	95.289
(<r²>)^1/2	9.762

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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