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	hartrees
Energy at 0K	-231.159438
Energy at 298.15K	-231.167810
Nuclear repulsion energy	172.002061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	3163	7.11
2	A	3191	3079	0.07
3	A	3146	3035	23.93
4	A	3137	3027	21.67
5	A	3127	3017	23.35
6	A	3069	2961	11.91
7	A	3058	2951	40.87
8	A	3018	2912	38.14
9	A	1719	1659	115.27
10	A	1581	1526	5.88
11	A	1568	1513	9.06
12	A	1551	1497	6.61
13	A	1487	1435	0.35
14	A	1463	1411	11.15
15	A	1411	1361	73.12
16	A	1369	1321	1.31
17	A	1322	1276	0.34
18	A	1204	1162	90.99
19	A	1168	1127	73.69
20	A	1146	1106	78.21
21	A	1068	1031	103.40
22	A	1012	976	20.44
23	A	983	948	5.79
24	A	896	864	76.53
25	A	861	831	2.15
26	A	828	799	4.69
27	A	718	692	3.35
28	A	492	474	2.45
29	A	420	405	3.65
30	A	248	240	1.09
31	A	210	202	0.77
32	A	80	77	0.63
33	A	69	67	4.28

Atom	x (Å)	y (Å)	z (Å)
C1	-2.465	-0.271	0.056
H2	-2.502	-1.311	0.356
H3	-3.398	0.255	-0.098
C4	-1.300	0.341	-0.139
H5	-1.243	1.388	-0.436
O6	-0.082	-0.323	-0.026
C7	1.091	0.533	0.203
H8	1.101	0.885	1.242
H9	1.054	1.408	-0.461
C10	2.312	-0.334	-0.099
H11	2.308	-1.213	0.551
H12	2.277	-0.669	-1.139
H13	3.234	0.232	0.068

	C1	H2	H3	C4	H5	O6	C7	H8	H9	C10	H11	H12	H13
C1		1.0827	1.0819	1.3304	2.1189	2.3854	3.6493	3.9324	3.9338	4.7799	4.8899	4.9065	5.7216
H2	1.0827		1.8605	2.1017	3.0817	2.6417	4.0413	4.3114	4.5504	4.9328	4.8142	5.0480	5.9467
H3	1.0819	1.8605		2.0996	2.4579	3.3667	4.5078	4.7366	4.6134	5.7398	5.9269	5.8428	6.6341
C4	1.3304	2.1017	2.0996		1.0900	1.3921	2.4236	2.8235	2.6052	3.6748	3.9885	3.8490	4.5406
H5	2.1189	3.0817	2.4579	1.0900		2.1080	2.5669	2.9263	2.2977	3.9642	4.5108	4.1372	4.6516
O6	2.3854	2.6417	3.3667	1.3921	2.1080		1.4699	2.1136	2.1154	2.3947	2.6144	2.6307	3.3634
C7	3.6493	4.0413	4.5078	2.4236	2.5669	1.4699		1.0971	1.0993	1.5268	2.1560	2.1564	2.1681
H8	3.9324	4.3114	4.7366	2.8235	2.9263	2.1136	1.0971		1.7823	2.1789	2.5170	3.0764	2.5205
H9	3.9338	4.5504	4.6134	2.6052	2.2977	2.1154	1.0993	1.7823		2.1782	3.0763	2.5032	2.5328
C10	4.7799	4.9328	5.7398	3.6748	3.9642	2.3947	1.5268	2.1789	2.1782		1.0934	1.0933	1.0947
H11	4.8899	4.8142	5.9269	3.9885	4.5108	2.6144	2.1560	2.5170	3.0763	1.0934		1.7752	1.7829
H12	4.9065	5.0480	5.8428	3.8490	4.1372	2.6307	2.1564	3.0764	2.5032	1.0933	1.7752		1.7846
H13	5.7216	5.9467	6.6341	4.5406	4.6516	3.3634	2.1681	2.5205	2.5328	1.0947	1.7829	1.7846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	121.879	C1	C4	O6	122.353
H2	C1	H3	118.528	H2	C1	C4	120.802
H3	C1	C4	120.662	C4	O6	C7	115.705
H5	C4	O6	115.730	O6	C7	H8	109.998
O6	C7	H9	110.011	O6	C7	C10	106.074
C7	C10	H11	109.635	C7	C10	H12	109.664
C7	C10	H13	110.512	H8	C7	H9	108.482
H8	C7	C10	111.225	H9	C7	C10	111.041
H11	C10	H12	108.549	H11	C10	H13	109.147
H12	C10	H13	109.301

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

using model chemistry: B3LYP/3-21G

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	-0.444	-0.610
2	H	0.194	0.230
3	H	0.182	0.213
4	C	0.110	0.140
5	H	0.177	0.092
6	O	-0.504	-0.311
7	C	-0.136	0.276
8	H	0.196	0.016
9	H	0.185	0.011
10	C	-0.572	-0.388
11	H	0.213	0.116
12	H	0.209	0.115
13	H	0.188	0.101

	x	y	z	Total
	1.093	1.460	0.095	1.827
CHELPG
AIM
ESP	1.068	1.468	0.113	1.819

	x	y	z
x	9.922	0.758	-0.049
y	0.758	5.901	-0.477
z	-0.049	-0.477	4.122

<r²>	164.668
(<r²>)^1/2	12.832

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

using model chemistry: B3LYP/3-21G

States and conformations

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