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	hartrees
Energy at 0K	-232.519570
Energy at 298.15K	-232.527874
HF Energy	-232.519570
Nuclear repulsion energy	173.829721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3258	3146	5.86
2	A	3167	3058	0.03
3	A	3130	3022	20.53
4	A	3118	3010	28.09
5	A	3109	3002	25.49
6	A	3043	2938	16.40
7	A	3028	2924	39.74
8	A	2994	2891	55.79
9	A	1708	1649	165.29
10	A	1528	1475	8.67
11	A	1504	1452	3.19
12	A	1486	1435	6.43
13	A	1451	1400	4.30
14	A	1425	1376	39.31
15	A	1402	1353	38.44
16	A	1351	1304	7.41
17	A	1306	1260	0.44
18	A	1218	1176	232.91
19	A	1182	1141	4.32
20	A	1144	1105	143.28
21	A	1088	1051	51.78
22	A	988	954	6.87
23	A	978	944	24.91
24	A	854	825	6.20
25	A	846	817	59.55
26	A	828	799	2.54
27	A	703	678	6.90
28	A	501	483	3.20
29	A	438	423	1.67
30	A	252	243	0.57
31	A	209	202	0.26
32	A	87	84	3.51
33	A	23	22	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-2.367	-0.316	0.199
H2	-2.294	-1.346	0.426
H3	-3.300	0.173	0.286
C4	-1.288	0.358	-0.202
H5	-1.350	1.395	-0.422
O6	-0.084	-0.239	-0.375
C7	0.998	0.446	0.279
H8	0.806	0.471	1.354
H9	1.065	1.474	-0.091
C10	2.303	-0.294	-0.001
H11	2.231	-1.320	0.359
H12	2.507	-0.306	-1.071
H13	3.128	0.203	0.512

	C1	H2	H3	C4	H5	O6	C7	H8	H9	C10	H11	H12	H13
C1		1.0574	1.0567	1.3339	2.0853	2.3553	3.4512	3.4674	3.8817	4.6745	4.7093	5.0363	5.5284
H2	1.0574		1.8274	2.0764	3.0209	2.5984	3.7509	3.7111	4.4160	4.7351	4.5254	5.1348	5.6394
H3	1.0567	1.8274		2.0781	2.4077	3.3087	4.3063	4.2525	4.5701	5.6295	5.7293	5.9820	6.4317
C4	1.3339	2.0764	2.0781		1.0617	1.3553	2.3379	2.6115	2.6066	3.6557	3.9395	3.9494	4.4763
H5	2.0853	3.0209	2.4077	1.0617		2.0674	2.6278	2.9424	2.4390	4.0467	4.5617	4.2647	4.7271
O6	2.3553	2.5984	3.3087	1.3553	2.0674		1.4374	2.0703	2.0815	2.4168	2.6587	2.6833	3.3612
C7	3.4512	3.7509	4.3063	2.3379	2.6278	1.4374		1.0932	1.0942	1.5261	2.1558	2.1592	2.1565
H8	3.4674	3.7111	4.2525	2.6115	2.9424	2.0703	1.0932		1.7782	2.1600	2.4966	3.0625	2.4850
H9	3.8817	4.4160	4.5701	2.6066	2.4390	2.0815	1.0942	1.7782		2.1597	3.0609	2.4907	2.4966
C10	4.6745	4.7351	5.6295	3.6557	4.0467	2.4168	1.5261	2.1600	2.1597		1.0903	1.0888	1.0910
H11	4.7093	4.5254	5.7293	3.9395	4.5617	2.6587	2.1558	2.4966	3.0609	1.0903		1.7746	1.7745
H12	5.0363	5.1348	5.9820	3.9494	4.2647	2.6833	2.1592	3.0625	2.4907	1.0888	1.7746		1.7745
H13	5.5284	5.6394	6.4317	4.4763	4.7271	3.3612	2.1565	2.4850	2.4966	1.0910	1.7745	1.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	120.607	C1	C4	O6	122.288
H2	C1	H3	119.618	H2	C1	C4	120.078
H3	C1	C4	120.303	C4	O6	C7	113.646
H5	C4	O6	117.089	O6	C7	H8	109.031
O6	C7	H9	109.866	O6	C7	C10	109.239
C7	C10	H11	109.842	C7	C10	H12	110.199
C7	C10	H13	109.853	H8	C7	H9	108.764
H8	C7	C10	110.002	H9	C7	C10	109.924
H11	C10	H12	109.053	H11	C10	H13	108.876
H12	C10	H13	108.989

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

using model chemistry: B3LYP/TZVP

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	-0.276
2	H	0.116
3	H	0.114
4	C	0.004
5	H	0.084
6	O	-0.215
7	C	-0.077
8	H	0.108
9	H	0.108
10	C	-0.323
11	H	0.124
12	H	0.124
13	H	0.109

	x	y	z	Total
	-1.183	1.413	0.000	1.842
CHELPG
AIM
ESP

	x	y	z
x	11.100	-0.885	0.000
y	-0.885	7.321	-0.000
z	0.000	-0.000	6.085

<r²>	163.025
(<r²>)^1/2	12.768

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

using model chemistry: B3LYP/TZVP

States and conformations

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