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	hartrees
Energy at 0K	-43.369766
Energy at 298.15K	-43.378022
Nuclear repulsion energy	97.260136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	3144	14.44
2	A	3147	3051	1.10
3	A	3115	3020	32.77
4	A	3110	3014	46.04
5	A	3100	3005	39.21
6	A	3029	2936	24.18
7	A	3023	2931	56.24
8	A	2984	2892	67.99
9	A	1684	1632	159.16
10	A	1531	1484	9.16
11	A	1508	1462	4.12
12	A	1494	1448	5.73
13	A	1444	1400	15.69
14	A	1421	1377	34.32
15	A	1394	1351	51.34
16	A	1332	1291	10.13
17	A	1301	1261	0.42
18	A	1209	1172	230.94
19	A	1176	1140	4.07
20	A	1140	1105	154.95
21	A	1079	1046	37.50
22	A	974	944	6.25
23	A	959	930	32.02
24	A	847	821	5.99
25	A	815	790	0.00
26	A	803	779	61.18
27	A	692	671	5.97
28	A	489	474	3.73
29	A	428	415	1.37
30	A	250	243	0.58
31	A	205	199	0.25
32	A	94	91	3.37
33	A	36	35	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-2.498	-0.304	0.000
H2	-2.548	-1.391	0.001
H3	-3.425	0.263	0.000
C4	-1.322	0.344	-0.000
H5	-1.263	1.436	-0.001
O6	-0.115	-0.311	-0.000
C7	1.048	0.542	0.001
H8	1.032	1.187	0.894
H9	1.033	1.189	-0.891
C10	2.288	-0.354	-0.000
H11	2.301	-0.996	0.888
H12	2.302	-0.994	-0.890
H13	3.197	0.262	0.001

	C1	H2	H3	C4	H5	O6	C7	H8	H9	C10	H11	H12	H13
C1		1.0878	1.0862	1.3430	2.1343	2.3828	3.6456	3.9352	3.9357	4.7869	4.9299	4.9303	5.7231
H2	1.0878		1.8716	2.1244	3.1056	2.6615	4.0825	4.5013	4.5024	4.9465	4.9460	4.9470	5.9781
H3	1.0862	1.8716		2.1042	2.4596	3.3586	4.4812	4.6386	4.6388	5.7462	5.9297	5.9299	6.6214
C4	1.3430	2.1244	2.1042		1.0939	1.3731	2.3782	2.6557	2.6554	3.6772	3.9642	3.9640	4.5195
H5	2.1343	3.1056	2.4596	1.0939		2.0907	2.4781	2.4761	2.4746	3.9770	4.4059	4.4050	4.6117
O6	2.3828	2.6615	3.3586	1.3731	2.0907		1.4426	2.0885	2.0885	2.4042	2.6646	2.6646	3.3615
C7	3.6456	4.0825	4.4812	2.3782	2.4781	1.4426		1.1020	1.1020	1.5299	2.1733	2.1733	2.1669
H8	3.9352	4.5013	4.6386	2.6557	2.4761	2.0885	1.1020		1.7850	2.1796	2.5250	3.0902	2.5175
H9	3.9357	4.5024	4.6388	2.6554	2.4746	2.0885	1.1020	1.7850		2.1796	3.0902	2.5250	2.5175
C10	4.7869	4.9465	5.7462	3.6772	3.9770	2.4042	1.5299	2.1796	2.1796		1.0962	1.0962	1.0976
H11	4.9299	4.9460	5.9297	3.9642	4.4059	2.6646	2.1733	2.5250	3.0902	1.0962		1.7781	1.7811
H12	4.9303	4.9470	5.9299	3.9640	4.4050	2.6646	2.1733	3.0902	2.5250	1.0962	1.7781		1.7811
H13	5.7231	5.9781	6.6214	4.5195	4.6117	3.3615	2.1669	2.5175	2.5175	1.0976	1.7811	1.7811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	121.952	C1	C4	O6	122.632
H2	C1	H3	118.838	H2	C1	C4	121.491
H3	C1	C4	119.671	C4	O6	C7	115.244
H5	C4	O6	115.416	O6	C7	H8	109.596
O6	C7	H9	109.596	O6	C7	C10	107.930
C7	C10	H11	110.616	C7	C10	H12	110.616
C7	C10	H13	110.035	H8	C7	H9	108.166
H8	C7	C10	110.773	H9	C7	C10	110.772
H11	C10	H12	108.394	H11	C10	H13	108.559
H12	C10	H13	108.559

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

using model chemistry: B3LYP/CEP-121G*

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	-0.504
2	H	0.162
3	H	0.158
4	C	0.094
5	H	0.133
6	O	-0.212
7	C	-0.126
8	H	0.147
9	H	0.147
10	C	-0.508
11	H	0.175
12	H	0.175
13	H	0.161

	x	y	z	Total
	1.165	1.413	0.001	1.831
CHELPG
AIM
ESP

	x	y	z
x	11.121	0.932	-0.002
y	0.932	7.289	-0.014
z	-0.002	-0.014	5.689

<r²>	134.947
(<r²>)^1/2	11.617

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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