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	hartrees
Energy at 0K	-232.442383
Energy at 298.15K	-232.450872
HF Energy	-232.442383
Nuclear repulsion energy	174.701240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3280	3138	5.11
2	A	3186	3047	0.02
3	A	3150	3013	24.02
4	A	3147	3011	20.16
5	A	3144	3008	19.30
6	A	3067	2934	15.97
7	A	3057	2924	34.87
8	A	3019	2888	52.93
9	A	1733	1658	197.16
10	A	1537	1470	6.82
11	A	1516	1450	2.48
12	A	1489	1425	6.85
13	A	1452	1389	4.02
14	A	1424	1363	63.88
15	A	1401	1340	22.60
16	A	1350	1291	5.61
17	A	1315	1258	0.81
18	A	1247	1193	260.84
19	A	1192	1141	10.23
20	A	1170	1119	124.88
21	A	1107	1059	14.95
22	A	1001	957	19.49
23	A	998	954	7.61
24	A	884	845	59.34
25	A	867	829	5.44
26	A	840	804	1.94
27	A	718	687	8.06
28	A	507	485	2.49
29	A	442	423	1.43
30	A	258	247	0.50
31	A	213	204	0.25
32	A	92	88	2.43
33	A	77	74	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	-2.433	-0.288	0.033
H2	-2.481	-1.362	0.141
H3	-3.352	0.274	-0.008
C4	-1.275	0.344	-0.054
H5	-1.212	1.423	-0.159
O6	-0.087	-0.307	-0.042
C7	1.059	0.527	0.077
H8	1.026	1.047	1.039
H9	1.044	1.280	-0.717
C10	2.292	-0.340	-0.024
H11	2.296	-1.090	0.765
H12	2.320	-0.849	-0.986
H13	3.191	0.270	0.072

	C1	H2	H3	C4	H5	O6	C7	H8	H9	C10	H11	H12	H13
C1		1.0804	1.0785	1.3223	2.1106	2.3466	3.5862	3.8415	3.8873	4.7257	4.8514	4.8930	5.6513
H2	1.0804		1.8598	2.0986	3.0751	2.6221	4.0132	4.3486	4.4880	4.8842	4.8248	4.9576	5.9021
H3	1.0785	1.8598		2.0789	2.4334	3.3161	4.4193	4.5674	4.5651	5.6777	5.8614	5.8642	6.5434
C4	1.3223	2.0986	2.0789		1.0857	1.3542	2.3449	2.6427	2.5870	3.6322	3.9341	3.9005	4.4681
H5	2.1106	3.0751	2.4334	1.0857		2.0667	2.4532	2.5662	2.3289	3.9252	4.4130	4.2808	4.5576
O6	2.3466	2.6221	3.3161	1.3542	2.0667		1.4228	2.0597	2.0626	2.3800	2.6351	2.6420	3.3305
C7	3.5862	4.0132	4.4193	2.3449	2.4532	1.4228		1.0943	1.0946	1.5106	2.1487	2.1481	2.1472
H8	3.8415	4.3486	4.5674	2.6427	2.5662	2.0597	1.0943		1.7719	2.1583	2.5012	3.0616	2.4954
H9	3.8873	4.4880	4.5651	2.5870	2.3289	2.0626	1.0946	1.7719		2.1592	3.0628	2.4970	2.5007
C10	4.7257	4.8842	5.6777	3.6322	3.9252	2.3800	1.5106	2.1583	2.1592		1.0888	1.0890	1.0898
H11	4.8514	4.8248	5.8614	3.9341	4.4130	2.6351	2.1487	2.5012	3.0628	1.0888		1.7674	1.7689
H12	4.8930	4.9576	5.8642	3.9005	4.2808	2.6420	2.1481	3.0616	2.4970	1.0890	1.7674		1.7694
H13	5.6513	5.9021	6.5434	4.4681	4.5576	3.3305	2.1472	2.4954	2.5007	1.0898	1.7689	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	122.146	C1	C4	O6	122.502
H2	C1	H3	118.964	H2	C1	C4	121.397
H3	C1	C4	119.638	C4	O6	C7	115.192
H5	C4	O6	115.345	O6	C7	H8	109.130
O6	C7	H9	109.344	O6	C7	C10	108.418
C7	C10	H11	110.453	C7	C10	H12	110.391
C7	C10	H13	110.267	H8	C7	H9	108.096
H8	C7	C10	110.888	H9	C7	C10	110.939
H11	C10	H12	108.496	H11	C10	H13	108.575
H12	C10	H13	108.602

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

using model chemistry: wB97X-D/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	-0.938
2	H	0.342
3	H	0.361
4	C	-0.284
5	H	0.648
6	O	-0.373
7	C	-0.210
8	H	0.289
9	H	0.265
10	C	-0.881
11	H	0.243
12	H	0.255
13	H	0.285

	x	y	z	Total
	1.232	1.257	0.055	1.761
CHELPG
AIM
ESP

	x	y	z
x	11.510	0.669	-0.045
y	0.669	7.882	-0.034
z	-0.045	-0.034	6.929

<r²>	161.254
(<r²>)^1/2	12.699

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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