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	hartrees
Energy at 0K	-231.002418
Energy at 298.15K	-231.011091
Nuclear repulsion energy	175.534831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3408	3082	18.33
2	A	3326	3008	9.21
3	A	3307	2991	19.47
4	A	3266	2954	63.91
5	A	3254	2943	55.17
6	A	3201	2895	52.14
7	A	3192	2887	29.72
8	A	3170	2867	60.26
9	A	1866	1688	193.26
10	A	1669	1509	8.16
11	A	1634	1478	2.62
12	A	1616	1462	5.00
13	A	1587	1435	30.46
14	A	1558	1409	57.42
15	A	1529	1383	30.50
16	A	1458	1318	8.56
17	A	1430	1293	1.93
18	A	1328	1201	225.62
19	A	1295	1171	25.07
20	A	1270	1148	205.06
21	A	1186	1073	15.18
22	A	1097	992	20.48
23	A	1062	961	9.06
24	A	975	882	78.04
25	A	940	850	7.03
26	A	886	801	0.23
27	A	786	710	3.79
28	A	533	482	2.73
29	A	468	423	1.30
30	A	275	249	0.95
31	A	229	207	0.71
32	A	100	90	3.91
33	A	47	42	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	-2.414	-0.298	0.070
H2	-2.443	-1.364	0.208
H3	-3.341	0.242	0.046
C4	-1.274	0.341	-0.084
H5	-1.241	1.410	-0.223
O6	-0.082	-0.280	-0.110
C7	1.049	0.524	0.112
H8	0.994	0.971	1.102
H9	1.073	1.332	-0.616
C10	2.280	-0.345	-0.015
H11	2.256	-1.146	0.714
H12	2.333	-0.786	-1.003
H13	3.177	0.244	0.150

	C1	H2	H3	C4	H5	O6	C7	H8	H9	C10	H11	H12	H13
C1		1.0747	1.0733	1.3157	2.0929	2.3385	3.5596	3.7795	3.9097	4.6949	4.7900	4.8913	5.6174
H2	1.0747		1.8466	2.0875	3.0537	2.6172	3.9712	4.2497	4.5064	4.8371	4.7318	4.9614	5.8457
H3	1.0733	1.8466		2.0731	2.4180	3.3038	4.3997	4.5203	4.5946	5.6519	5.8054	5.8612	6.5186
C4	1.3157	2.0875	2.0731		1.0787	1.3441	2.3390	2.6357	2.6028	3.6206	3.9135	3.8896	4.4584
H5	2.0929	3.0537	2.4180	1.0787		2.0521	2.4783	2.6346	2.3488	3.9398	4.4323	4.2671	4.5845
O6	2.3385	2.6172	3.3038	1.3441	2.0521		1.4057	2.0465	2.0463	2.3652	2.6265	2.6248	3.3111
C7	3.5596	3.9712	4.3997	2.3390	2.4783	1.4057		1.0869	1.0876	1.5122	2.1472	2.1470	2.1465
H8	3.7795	4.2497	4.5203	2.6357	2.6346	2.0465	1.0869		1.7574	2.1522	2.4953	3.0513	2.4904
H9	3.9097	4.5064	4.5946	2.6028	2.3488	2.0463	1.0876	1.7574		2.1514	3.0510	2.4941	2.4891
C10	4.6949	4.8371	5.6519	3.6206	3.9398	2.3652	1.5122	2.1522	2.1514		1.0835	1.0836	1.0850
H11	4.7900	4.7318	5.8054	3.9135	4.4323	2.6265	2.1472	2.4953	3.0510	1.0835		1.7561	1.7600
H12	4.8913	4.9614	5.8612	3.8896	4.2671	2.6248	2.1470	3.0513	2.4941	1.0836	1.7561		1.7606
H13	5.6174	5.8457	6.5186	4.4584	4.5845	3.3111	2.1465	2.4904	2.4891	1.0850	1.7600	1.7606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	121.561	C1	C4	O6	123.087
H2	C1	H3	118.564	H2	C1	C4	121.365
H3	C1	C4	120.065	C4	O6	C7	116.537
H5	C4	O6	115.338	O6	C7	H8	109.718
O6	C7	H9	109.659	O6	C7	C10	108.254
C7	C10	H11	110.540	C7	C10	H12	110.519
C7	C10	H13	110.389	H8	C7	H9	107.838
H8	C7	C10	110.738	H9	C7	C10	110.628
H11	C10	H12	108.262	H11	C10	H13	108.508
H12	C10	H13	108.553

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

using model chemistry: HF/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	CHELPG	ESP
1	C	-0.539	-0.581	-0.696
2	H	0.228	0.217	0.259
3	H	0.219	0.187	0.238
4	C	0.071	0.214	0.191
5	H	0.199	0.068	0.090
6	O	-0.418	-0.386	-0.359
7	C	-0.151	0.422	0.416
8	H	0.192	-0.043	-0.030
9	H	0.188	-0.029	-0.027
10	C	-0.633	-0.270	-0.360
11	H	0.220	0.077	0.100
12	H	0.219	0.068	0.095
13	H	0.205	0.057	0.082

	x	y	z	Total
	0.965	1.500	0.186	1.793
CHELPG
AIM
ESP	0.932	1.495	0.206	1.774

	x	y	z
x	9.567	0.914	-0.191
y	0.914	6.485	-0.190
z	-0.191	-0.190	5.033

<r²>	159.882
(<r²>)^1/2	12.644

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

using model chemistry: HF/6-311G*

States and conformations

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