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	hartrees
Energy at 0K	-232.429908
Energy at 298.15K	-232.438192
Nuclear repulsion energy	173.608367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	3148	9.18
2	A	3191	3064	0.18
3	A	3144	3019	26.63
4	A	3141	3016	29.41
5	A	3134	3010	25.37
6	A	3063	2941	16.09
7	A	3042	2921	50.32
8	A	3006	2887	54.81
9	A	1738	1669	143.52
10	A	1553	1492	8.99
11	A	1531	1470	3.90
12	A	1514	1454	4.88
13	A	1466	1408	3.77
14	A	1443	1386	42.80
15	A	1414	1358	57.03
16	A	1359	1305	4.52
17	A	1313	1261	0.32
18	A	1236	1187	221.48
19	A	1194	1147	14.00
20	A	1164	1118	121.79
21	A	1098	1055	27.76
22	A	995	955	5.99
23	A	984	944	15.82
24	A	863	829	5.68
25	A	832	799	41.12
26	A	827	795	11.67
27	A	707	678	2.23
28	A	499	479	3.08
29	A	438	421	1.47
30	A	260	249	0.62
31	A	209	201	0.38
32	A	84	80	3.16
33	A	28	27	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	-2.449	-0.294	0.031
H2	-2.496	-1.372	0.138
H3	-3.377	0.263	-0.017
C4	-1.283	0.348	-0.053
H5	-1.224	1.432	-0.159
O6	-0.085	-0.300	-0.036
C7	1.070	0.534	0.076
H8	1.051	1.068	1.038
H9	1.062	1.288	-0.726
C10	2.300	-0.349	-0.027
H11	2.304	-1.097	0.773
H12	2.319	-0.873	-0.988
H13	3.209	0.256	0.059

	C1	H2	H3	C4	H5	O6	C7	H8	H9	C10	H11	H12	H13
C1		1.0850	1.0835	1.3332	2.1243	2.3649	3.6147	3.8881	3.9241	4.7493	4.8763	4.9091	5.6843
H2	1.0850		1.8638	2.1136	3.0936	2.6450	4.0442	4.3989	4.5261	4.9071	4.8496	4.9700	5.9338
H3	1.0835	1.8638		2.0963	2.4537	3.3402	4.4559	4.6229	4.6107	5.7100	5.8943	5.8882	6.5865
C4	1.3332	2.1136	2.0963		1.0912	1.3621	2.3633	2.6752	2.6144	3.6500	3.9535	3.9156	4.4941
H5	2.1243	3.0936	2.4537	1.0912		2.0773	2.4747	2.5970	2.3601	3.9512	4.4397	4.3071	4.5919
O6	2.3649	2.6450	3.3402	1.3621	2.0773		1.4288	2.0773	2.0769	2.3853	2.6442	2.6475	3.3417
C7	3.6147	4.0442	4.4559	2.3633	2.4747	1.4288		1.1001	1.1005	1.5182	2.1607	2.1612	2.1574
H8	3.8881	4.3989	4.6229	2.6752	2.5970	2.0773	1.1001		1.7775	2.1680	2.5149	3.0781	2.5045
H9	3.9241	4.5261	4.6107	2.6144	2.3601	2.0769	1.1005	1.7775		2.1683	3.0780	2.5130	2.5080
C10	4.7493	4.9071	5.7100	3.6500	3.9512	2.3853	1.5182	2.1680	2.1683		1.0945	1.0946	1.0954
H11	4.8763	4.8496	5.8943	3.9535	4.4397	2.6442	2.1607	2.5149	3.0780	1.0945		1.7746	1.7776
H12	4.9091	4.9700	5.8882	3.9156	4.3071	2.6475	2.1612	3.0781	2.5130	1.0946	1.7746		1.7784
H13	5.6843	5.9338	6.5865	4.4941	4.5919	3.3417	2.1574	2.5045	2.5080	1.0954	1.7776	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	122.059	C1	C4	O6	122.662
H2	C1	H3	118.509	H2	C1	C4	121.522
H3	C1	C4	119.966	C4	O6	C7	115.710
H5	C4	O6	115.270	O6	C7	H8	109.771
O6	C7	H9	109.714	O6	C7	C10	108.033
C7	C10	H11	110.538	C7	C10	H12	110.573
C7	C10	H13	110.221	H8	C7	H9	107.755
H8	C7	C10	110.786	H9	C7	C10	110.780
H11	C10	H12	108.317	H11	C10	H13	108.532
H12	C10	H13	108.595

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

using model chemistry: B3LYP/6-31G*

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	-0.395	-0.501	-0.597
2	H	0.143	0.184	0.216
3	H	0.138	0.161	0.199
4	C	0.180	0.173	0.183
5	H	0.121	0.059	0.065
6	O	-0.453	-0.320	-0.305
7	C	-0.025	0.323	0.304
8	H	0.138	-0.019	-0.007
9	H	0.134	-0.014	-0.006
10	C	-0.456	-0.262	-0.331
11	H	0.164	0.079	0.100
12	H	0.164	0.076	0.097
13	H	0.147	0.062	0.081

	x	y	z	Total
	1.111	1.298	0.055	1.710
CHELPG	1.067	1.277	0.060	1.665
AIM
ESP	1.096	1.294	0.064	1.697

	x	y	z
x	10.069	0.791	-0.058
y	0.791	6.466	-0.164
z	-0.058	-0.164	4.575

<r²>	162.630
(<r²>)^1/2	12.753

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

using model chemistry: B3LYP/6-31G*

States and conformations

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