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	hartrees
Energy at 0K	-232.378568
Energy at 298.15K	-232.386747
HF Energy	-232.378568
Nuclear repulsion energy	173.328486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3158	7.72
2	A	3115	3067	0.23
3	A	3072	3025	23.88
4	A	3068	3021	30.32
5	A	3062	3015	24.57
6	A	2992	2946	19.56
7	A	2973	2927	40.93
8	A	2938	2893	61.65
9	A	1657	1631	166.61
10	A	1489	1466	5.34
11	A	1470	1448	2.98
12	A	1455	1433	5.68
13	A	1413	1392	0.97
14	A	1385	1364	31.05
15	A	1362	1342	43.62
16	A	1317	1297	8.00
17	A	1275	1256	0.48
18	A	1188	1170	208.58
19	A	1151	1133	3.67
20	A	1109	1092	120.97
21	A	1057	1041	82.27
22	A	965	950	7.80
23	A	946	932	23.56
24	A	830	817	6.25
25	A	811	798	35.29
26	A	806	793	16.42
27	A	681	670	8.59
28	A	489	482	3.42
29	A	429	423	1.44
30	A	237	233	0.36
31	A	204	201	0.22
32	A	84	83	2.35
33	A	19	19	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-2.457	-0.291	-0.001
H2	-2.517	-1.374	-0.001
H3	-3.375	0.283	-0.001
C4	-1.284	0.347	0.000
H5	-1.219	1.436	0.000
O6	-0.089	-0.308	0.001
C7	1.077	0.537	-0.000
H8	1.056	1.182	0.890
H9	1.055	1.181	-0.891
C10	2.306	-0.349	-0.000
H11	2.323	-0.988	0.887
H12	2.324	-0.987	-0.888
H13	3.209	0.270	0.000

	C1	H2	H3	C4	H5	O6	C7	H8	H9	C10	H11	H12	H13
C1		1.0849	1.0829	1.3353	2.1247	2.3676	3.6289	3.9117	3.9102	4.7632	4.9112	4.9115	5.6935
H2	1.0849		1.8656	2.1179	3.0958	2.6520	4.0705	4.4829	4.4813	4.9315	4.9364	4.9369	5.9580
H3	1.0829	1.8656		2.0923	2.4449	3.3387	4.4589	4.6084	4.6069	5.7163	5.9053	5.9054	6.5842
C4	1.3353	2.1179	2.0923		1.0910	1.3628	2.3680	2.6388	2.6378	3.6568	3.9470	3.9475	4.4936
H5	2.1247	3.0958	2.4449	1.0910		2.0790	2.4661	2.4567	2.4562	3.9520	4.3835	4.3837	4.5797
O6	2.3676	2.6520	3.3387	1.3628	2.0790		1.4399	2.0790	2.0790	2.3957	2.6581	2.6595	3.3486
C7	3.6289	4.0705	4.4589	2.3680	2.4661	1.4399		1.0996	1.0996	1.5153	2.1600	2.1601	2.1491
H8	3.9117	4.4829	4.6084	2.6388	2.4567	2.0790	1.0996		1.7813	2.1676	2.5127	3.0780	2.5018
H9	3.9102	4.4813	4.6069	2.6378	2.4562	2.0790	1.0996	1.7813		2.1676	3.0779	2.5119	2.5029
C10	4.7632	4.9315	5.7163	3.6568	3.9520	2.3957	1.5153	2.1676	2.1676		1.0938	1.0938	1.0947
H11	4.9112	4.9364	5.9053	3.9470	4.3835	2.6581	2.1600	2.5127	3.0779	1.0938		1.7753	1.7761
H12	4.9115	4.9369	5.9054	3.9475	4.3837	2.6595	2.1601	3.0780	2.5119	1.0938	1.7753		1.7761
H13	5.6935	5.9580	6.5842	4.4936	4.5797	3.3486	2.1491	2.5018	2.5029	1.0947	1.7761	1.7761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	121.929	C1	C4	O6	122.682
H2	C1	H3	118.770	H2	C1	C4	121.773
H3	C1	C4	119.458	C4	O6	C7	115.296
H5	C4	O6	115.389	O6	C7	H8	109.175
O6	C7	H9	109.175	O6	C7	C10	108.298
C7	C10	H11	110.727	C7	C10	H12	110.738
C7	C10	H13	109.812	H8	C7	H9	108.190
H8	C7	C10	110.986	H9	C7	C10	110.988
H11	C10	H12	108.493	H11	C10	H13	108.501
H12	C10	H13	108.504

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.623
2	H	0.194
3	H	0.224
4	C	-0.144
5	H	0.432
6	O	-0.333
7	C	0.071
8	H	0.134
9	H	0.134
10	C	-0.515
11	H	0.137
12	H	0.137
13	H	0.151

	x	y	z	Total
	1.337	1.197	-0.001	1.795
CHELPG
AIM
ESP

	x	y	z
x	12.358	0.693	0.000
y	0.693	8.274	0.000
z	0.000	0.000	7.219

<r²>	163.830
(<r²>)^1/2	12.800

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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