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	hartrees
Energy at 0K	-232.453001
Energy at 298.15K	-232.461258
Nuclear repulsion energy	173.393437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3274	3157	6.57
2	A	3180	3066	0.14
3	A	3146	3033	21.38
4	A	3131	3019	28.72
5	A	3123	3011	25.31
6	A	3050	2941	18.91
7	A	3041	2932	42.96
8	A	3003	2895	61.31
9	A	1711	1650	175.72
10	A	1526	1472	7.88
11	A	1506	1452	3.85
12	A	1489	1435	7.08
13	A	1449	1397	3.42
14	A	1424	1373	50.91
15	A	1397	1347	40.80
16	A	1346	1298	7.93
17	A	1302	1256	0.65
18	A	1224	1180	255.15
19	A	1179	1137	4.85
20	A	1149	1107	132.99
21	A	1090	1051	34.51
22	A	988	952	5.84
23	A	971	936	26.84
24	A	854	824	5.84
25	A	845	815	65.02
26	A	823	793	1.99
27	A	697	672	7.86
28	A	497	479	3.21
29	A	436	421	1.52
30	A	248	240	0.49
31	A	208	200	0.29
32	A	89	85	3.83
33	A	17	16	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-2.454	-0.298	0.003
H2	-2.502	-1.381	0.012
H3	-3.380	0.265	-0.001
C4	-1.286	0.350	-0.004
H5	-1.229	1.439	-0.013
O6	-0.087	-0.297	-0.003
C7	1.077	0.539	0.006
H8	1.062	1.174	0.904
H9	1.063	1.193	-0.877
C10	2.303	-0.355	-0.002
H11	2.314	-1.004	0.878
H12	2.317	-0.985	-0.896
H13	3.212	0.257	0.006

	C1	H2	H3	C4	H5	O6	C7	H8	H9	C10	H11	H12	H13
C1		1.0847	1.0830	1.3360	2.1259	2.3668	3.6288	3.9167	3.9205	4.7579	4.8995	4.9030	5.6930
H2	1.0847		1.8654	2.1162	3.0949	2.6469	4.0616	4.4753	4.4867	4.9140	4.9084	4.9194	5.9441
H3	1.0830	1.8654		2.0954	2.4509	3.3399	4.4649	4.6231	4.6228	5.7167	5.8996	5.8999	6.5915
C4	1.3360	2.1162	2.0954		1.0903	1.3625	2.3704	2.6488	2.6441	3.6581	3.9469	3.9442	4.4988
H5	2.1259	3.0949	2.4509	1.0903		2.0781	2.4751	2.4814	2.4618	3.9615	4.3953	4.3845	4.5952
O6	2.3668	2.6469	3.3399	1.3625	2.0781		1.4336	2.0759	2.0759	2.3915	2.6544	2.6549	3.3454
C7	3.6288	4.0616	4.4649	2.3704	2.4751	1.4336		1.0994	1.0995	1.5176	2.1618	2.1618	2.1535
H8	3.9167	4.4753	4.6231	2.6488	2.4814	2.0759	1.0994		1.7809	2.1677	2.5130	3.0781	2.5039
H9	3.9205	4.4867	4.6228	2.6441	2.4618	2.0759	1.0995	1.7809		2.1677	3.0781	2.5127	2.5043
C10	4.7579	4.9140	5.7167	3.6581	3.9615	2.3915	1.5176	2.1677	2.1677		1.0940	1.0941	1.0950
H11	4.8995	4.9084	5.8996	3.9469	4.3953	2.6544	2.1618	2.5130	3.0781	1.0940		1.7746	1.7767
H12	4.9030	4.9194	5.8999	3.9442	4.3845	2.6549	2.1618	3.0781	2.5127	1.0941	1.7746		1.7768
H13	5.6930	5.9441	6.5915	4.4988	4.5952	3.3454	2.1535	2.5039	2.5043	1.0950	1.7767	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	122.047	C1	C4	O6	122.577
H2	C1	H3	118.755	H2	C1	C4	121.563
H3	C1	C4	119.682	C4	O6	C7	115.912
H5	C4	O6	115.376	O6	C7	H8	109.371
O6	C7	H9	109.370	O6	C7	C10	108.230
C7	C10	H11	110.689	C7	C10	H12	110.693
C7	C10	H13	109.976	H8	C7	H9	108.179
H8	C7	C10	110.837	H9	C7	C10	110.835
H11	C10	H12	108.391	H11	C10	H13	108.510
H12	C10	H13	108.515

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

using model chemistry: B3LYP/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	ESP
1	C	-0.342	-0.675
2	H	0.140	0.243
3	H	0.131	0.219
4	C	0.123	0.239
5	H	0.115	0.062
6	O	-0.328	-0.356
7	C	0.037	0.341
8	H	0.133	-0.015
9	H	0.133	-0.015
10	C	-0.618	-0.273
11	H	0.165	0.084
12	H	0.165	0.083
13	H	0.146	0.062

	x	y	z	Total
	1.248	1.429	0.005	1.897
CHELPG
AIM
ESP	1.188	1.429	0.007	1.858

	x	y	z
x	11.110	0.906	-0.020
y	0.906	7.414	-0.020
z	-0.020	-0.020	6.411

<r²>	163.779
(<r²>)^1/2	12.798

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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