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	hartrees
Energy at 0K	-232.351402
Energy at 298.15K	-232.359826
HF Energy	-232.351402
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3307	3137	7.76
2	A	3216	3050	0.16
3	A	3177	3013	25.07
4	A	3170	3007	27.61
5	A	3164	3001	21.14
6	A	3088	2929	15.85
7	A	3074	2916	49.48
8	A	3030	2874	53.50
9	A	1770	1679	163.85
10	A	1567	1486	8.91
11	A	1544	1464	3.25
12	A	1520	1442	6.04
13	A	1476	1400	9.44
14	A	1452	1377	63.14
15	A	1422	1349	40.33
16	A	1367	1297	3.76
17	A	1327	1258	0.33
18	A	1263	1198	254.74
19	A	1207	1145	14.81
20	A	1190	1129	102.07
21	A	1117	1059	10.09
22	A	1007	955	5.55
23	A	1002	950	15.55
24	A	879	834	6.88
25	A	861	817	57.31
26	A	846	802	3.67
27	A	718	681	2.72
28	A	507	481	2.78
29	A	445	422	1.50
30	A	264	251	0.70
31	A	213	202	0.40
32	A	88	83	3.20
33	A	62	59	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	-2.438	-0.291	0.034
H2	-2.482	-1.369	0.143
H3	-3.365	0.268	-0.009
C4	-1.276	0.346	-0.055
H5	-1.213	1.430	-0.162
O6	-0.085	-0.305	-0.043
C7	1.061	0.531	0.078
H8	1.031	1.054	1.044
H9	1.051	1.289	-0.718
C10	2.294	-0.344	-0.024
H11	2.293	-1.097	0.767
H12	2.316	-0.856	-0.990
H13	3.201	0.262	0.071

	C1	H2	H3	C4	H5	O6	C7	H8	H9	C10	H11	H12	H13
C1		1.0845	1.0832	1.3284	2.1209	2.3547	3.5941	3.8555	3.9027	4.7327	4.8547	4.8962	5.6659
H2	1.0845		1.8655	2.1065	3.0879	2.6299	4.0208	4.3622	4.5041	4.8881	4.8235	4.9574	5.9130
H3	1.0832	1.8655		2.0914	2.4505	3.3304	4.4345	4.5888	4.5876	5.6922	5.8719	5.8742	6.5665
C4	1.3284	2.1065	2.0914		1.0902	1.3577	2.3475	2.6519	2.5960	3.6360	3.9366	3.9018	4.4792
H5	2.1209	3.0879	2.4505	1.0902		2.0728	2.4566	2.5755	2.3354	3.9324	4.4206	4.2859	4.5718
O6	2.3547	2.6299	3.3304	1.3577	2.0728		1.4232	2.0677	2.0697	2.3790	2.6339	2.6391	3.3360
C7	3.5941	4.0208	4.4345	2.3475	2.4566	1.4232		1.0987	1.0992	1.5156	2.1554	2.1549	2.1571
H8	3.8555	4.3622	4.5888	2.6519	2.5755	2.0677	1.0987		1.7778	2.1657	2.5096	3.0723	2.5061
H9	3.9027	4.5041	4.5876	2.5960	2.3354	2.0697	1.0992	1.7778		2.1660	3.0730	2.5054	2.5101
C10	4.7327	4.8881	5.6922	3.6360	3.9324	2.3790	1.5156	2.1657	2.1660		1.0933	1.0935	1.0946
H11	4.8547	4.8235	5.8719	3.9366	4.4206	2.6339	2.1554	2.5096	3.0730	1.0933		1.7740	1.7769
H12	4.8962	4.9574	5.8742	3.9018	4.2859	2.6391	2.1549	3.0723	2.5054	1.0935	1.7740		1.7774
H13	5.6659	5.9130	6.5665	4.4792	4.5718	3.3360	2.1571	2.5061	2.5101	1.0946	1.7769	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	122.234	C1	C4	O6	122.470
H2	C1	H3	118.765	H2	C1	C4	121.297
H3	C1	C4	119.936	C4	O6	C7	115.144
H5	C4	O6	115.287	O6	C7	H8	109.481
O6	C7	H9	109.609	O6	C7	C10	108.059
C7	C10	H11	110.360	C7	C10	H12	110.312
C7	C10	H13	110.423	H8	C7	H9	107.968
H8	C7	C10	110.862	H9	C7	C10	110.851
H11	C10	H12	108.435	H11	C10	H13	108.607
H12	C10	H13	108.646

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

using model chemistry: wB97X-D/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	-0.456
2	H	0.172
3	H	0.164
4	C	0.167
5	H	0.147
6	O	-0.463
7	C	-0.063
8	H	0.157
9	H	0.152
10	C	-0.514
11	H	0.185
12	H	0.184
13	H	0.167

	x	y	z	Total
	1.103	1.347	0.076	1.742
CHELPG
AIM
ESP

	x	y	z
x	9.867	0.799	-0.082
y	0.799	6.451	-0.172
z	-0.082	-0.172	4.595

<r²>	161.210
(<r²>)^1/2	12.697

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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