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	hartrees
Energy at 0K	-232.177611
Energy at 298.15K	-232.185757
Nuclear repulsion energy	173.085064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3158	9.79
2	A	3097	3065	0.47
3	A	3062	3030	31.35
4	A	3059	3027	30.56
5	A	3050	3019	24.69
6	A	2984	2953	18.04
7	A	2961	2930	48.22
8	A	2925	2894	63.05
9	A	1667	1650	153.26
10	A	1489	1474	7.43
11	A	1469	1454	5.37
12	A	1452	1437	8.43
13	A	1403	1388	11.09
14	A	1378	1363	44.29
15	A	1354	1340	31.16
16	A	1306	1292	7.52
17	A	1273	1260	0.19
18	A	1195	1182	219.08
19	A	1148	1136	4.36
20	A	1117	1106	125.06
21	A	1066	1055	43.56
22	A	966	956	5.25
23	A	930	921	27.14
24	A	832	823	4.57
25	A	803	795	0.58
26	A	767	759	53.54
27	A	675	668	8.45
28	A	485	480	3.54
29	A	427	423	1.83
30	A	249	246	0.48
31	A	203	201	0.24
32	A	88	87	2.72
33	A	19	19	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-2.458	-0.292	0.001
H2	-2.512	-1.383	0.003
H3	-3.387	0.277	-0.000
C4	-1.282	0.348	-0.001
H5	-1.218	1.445	-0.004
O6	-0.085	-0.307	-0.001
C7	1.076	0.540	0.002
H8	1.060	1.189	0.898
H9	1.061	1.194	-0.891
C10	2.302	-0.351	-0.001
H11	2.313	-0.999	0.888
H12	2.314	-0.994	-0.893
H13	3.219	0.257	0.002

	C1	H2	H3	C4	H5	O6	C7	H8	H9	C10	H11	H12	H13
C1		1.0916	1.0895	1.3395	2.1344	2.3732	3.6311	3.9217	3.9226	4.7607	4.9046	4.9055	5.7039
H2	1.0916		1.8762	2.1233	3.1094	2.6545	4.0707	4.4915	4.4945	4.9232	4.9207	4.9237	5.9610
H3	1.0895	1.8762		2.1069	2.4640	3.3534	4.4713	4.6285	4.6282	5.7241	5.9090	5.9089	6.6065
C4	1.3395	2.1233	2.1069		1.0986	1.3640	2.3657	2.6460	2.6447	3.6514	3.9408	3.9400	4.5017
H5	2.1344	3.1094	2.4640	1.0986		2.0859	2.4658	2.4637	2.4582	3.9516	4.3858	4.3829	4.5930
O6	2.3732	2.6545	3.3534	1.3640	2.0859		1.4374	2.0874	2.0874	2.3876	2.6500	2.6502	3.3521
C7	3.6311	4.0707	4.4713	2.3657	2.4658	1.4374		1.1067	1.1067	1.5159	2.1646	2.1646	2.1615
H8	3.9217	4.4915	4.6285	2.6460	2.4637	2.0874	1.1067		1.7899	2.1728	2.5208	3.0892	2.5162
H9	3.9226	4.4945	4.6282	2.6447	2.4582	2.0874	1.1067	1.7899		2.1728	3.0892	2.5207	2.5164
C10	4.7607	4.9232	5.7241	3.6514	3.9516	2.3876	1.5159	2.1728	2.1728		1.0999	1.0999	1.1007
H11	4.9046	4.9207	5.9090	3.9408	4.3858	2.6500	2.1646	2.5208	3.0892	1.0999		1.7818	1.7847
H12	4.9055	4.9237	5.9089	3.9400	4.3829	2.6502	2.1646	3.0892	2.5207	1.0999	1.7818		1.7847
H13	5.7039	5.9610	6.6065	4.5017	4.5930	3.3521	2.1615	2.5162	2.5164	1.1007	1.7847	1.7847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	121.889	C1	C4	O6	122.754
H2	C1	H3	118.669	H2	C1	C4	121.370
H3	C1	C4	119.962	C4	O6	C7	115.202
H5	C4	O6	115.357	O6	C7	H8	109.585
O6	C7	H9	109.585	O6	C7	C10	107.867
C7	C10	H11	110.688	C7	C10	H12	110.690
C7	C10	H13	110.398	H8	C7	H9	107.933
H8	C7	C10	110.931	H9	C7	C10	110.931
H11	C10	H12	108.196	H11	C10	H13	108.393
H12	C10	H13	108.395

All results from a given calculation for C₂H₃OC₂H₅ (Ethene, ethoxy-)

using model chemistry: PBEPBE/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	-0.500
2	H	0.208
3	H	0.206
4	C	0.002
5	H	0.175
6	O	-0.262
7	C	-0.256
8	H	0.205
9	H	0.205
10	C	-0.656
11	H	0.228
12	H	0.228
13	H	0.216

	x	y	z	Total
	1.220	1.284	0.001	1.771
CHELPG
AIM
ESP

	x	y	z
x	11.080	0.784	-0.001
y	0.784	7.148	-0.003
z	-0.001	-0.003	5.370

<r²>	163.817
(<r²>)^1/2	12.799

All results from a given calculation for C2H3OC2H5 (Ethene, ethoxy-)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₂H₃OC₂H₅ (Ethene, ethoxy-)