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	hartrees
Energy at 0K	-232.123163
Energy at 298.15K	-232.131336
Nuclear repulsion energy	172.864479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3217	3163	7.21
2	A	3126	3074	0.06
3	A	3083	3032	22.92
4	A	3080	3029	22.07
5	A	3063	3013	25.00
6	A	3000	2951	14.15
7	A	2969	2920	48.56
8	A	2931	2882	56.94
9	A	1686	1658	138.62
10	A	1502	1477	7.79
11	A	1482	1458	5.53
12	A	1466	1442	6.07
13	A	1414	1391	4.09
14	A	1391	1368	44.37
15	A	1361	1338	49.98
16	A	1315	1293	4.84
17	A	1270	1249	0.17
18	A	1207	1187	212.25
19	A	1152	1133	14.04
20	A	1128	1109	101.45
21	A	1071	1054	29.15
22	A	969	953	4.63
23	A	942	926	18.26
24	A	837	823	3.82
25	A	803	790	0.81
26	A	772	760	51.77
27	A	680	669	3.97
28	A	486	478	3.10
29	A	427	420	1.71
30	A	253	249	0.48
31	A	204	201	0.37
32	A	84	83	2.55
33	A	37	36	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	-2.460	-0.289	0.028
H2	-2.517	-1.373	0.150
H3	-3.389	0.280	-0.038
C4	-1.281	0.348	-0.057
H5	-1.213	1.440	-0.177
O6	-0.084	-0.312	-0.025
C7	1.072	0.533	0.084
H8	1.058	1.064	1.058
H9	1.053	1.299	-0.718
C10	2.306	-0.345	-0.036
H11	2.321	-1.105	0.763
H12	2.321	-0.864	-1.008
H13	3.219	0.268	0.049

	C1	H2	H3	C4	H5	O6	C7	H8	H9	C10	H11	H12	H13
C1		1.0928	1.0911	1.3428	2.1411	2.3767	3.6270	3.9077	3.9270	4.7674	4.9060	4.9259	5.7067
H2	1.0928		1.8782	2.1292	3.1177	2.6602	4.0646	4.4213	4.5435	4.9355	4.8845	5.0009	5.9675
H3	1.0911	1.8782		2.1096	2.4700	3.3577	4.4703	4.6473	4.6084	5.7299	5.9303	5.9040	6.6091
C4	1.3428	2.1292	2.1096		1.1004	1.3670	2.3645	2.6883	2.6057	3.6537	3.9696	3.9177	4.5020
H5	2.1411	3.1177	2.4700	1.1004		2.0894	2.4724	2.6126	2.3340	3.9487	4.4552	4.2998	4.5901
O6	2.3767	2.6602	3.3577	1.3670	2.0894		1.4362	2.0905	2.0904	2.3909	2.6524	2.6564	3.3547
C7	3.6270	4.0646	4.4703	2.3645	2.4724	1.4362		1.1090	1.1097	1.5194	2.1686	2.1690	2.1637
H8	3.9077	4.4213	4.6473	2.6883	2.6126	2.0905	1.1090		1.7913	2.1768	2.5268	3.0950	2.5142
H9	3.9270	4.5435	4.6084	2.6057	2.3340	2.0904	1.1097	1.7913		2.1773	3.0953	2.5245	2.5186
C10	4.7674	4.9355	5.7299	3.6537	3.9487	2.3909	1.5194	2.1768	2.1773		1.1022	1.1022	1.1028
H11	4.9060	4.8845	5.9303	3.9696	4.4552	2.6524	2.1686	2.5268	3.0953	1.1022		1.7869	1.7891
H12	4.9259	5.0009	5.9040	3.9177	4.2998	2.6564	2.1690	3.0950	2.5245	1.1022	1.7869		1.7902
H13	5.7067	5.9675	6.6091	4.5020	4.5901	3.3547	2.1637	2.5142	2.5186	1.1028	1.7891	1.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	122.098	C1	C4	O6	122.581
H2	C1	H3	118.628	H2	C1	C4	121.559
H3	C1	C4	119.808	C4	O6	C7	115.003
H5	C4	O6	115.310	O6	C7	H8	109.774
O6	C7	H9	109.730	O6	C7	C10	107.950
C7	C10	H11	110.611	C7	C10	H12	110.643
C7	C10	H13	110.189	H8	C7	H9	107.680
H8	C7	C10	110.853	H9	C7	C10	110.855
H11	C10	H12	108.304	H11	C10	H13	108.463
H12	C10	H13	108.562

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

using model chemistry: PBEPBEultrafine/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
1	C	-0.417
2	H	0.152
3	H	0.148
4	C	0.148
5	H	0.128
6	O	-0.403
7	C	-0.076
8	H	0.152
9	H	0.148
10	C	-0.501
11	H	0.179
12	H	0.178
13	H	0.163

	x	y	z	Total
	1.207	1.218	0.036	1.715
CHELPG
AIM
ESP

	x	y	z
x	10.514	0.747	-0.033
y	0.747	6.620	-0.181
z	-0.033	-0.181	4.686

<r²>	163.612
(<r²>)^1/2	12.791

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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