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	hartrees
Energy at 0K	-232.306684
Energy at 298.15K	-232.314995
Nuclear repulsion energy	174.609296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3315	3146	7.04
2	A	3221	3058	0.05
3	A	3181	3020	23.35
4	A	3176	3015	24.72
5	A	3169	3008	21.24
6	A	3093	2936	14.28
7	A	3076	2920	47.24
8	A	3034	2880	52.98
9	A	1765	1675	160.01
10	A	1554	1476	9.12
11	A	1531	1453	3.48
12	A	1513	1437	5.77
13	A	1466	1392	5.88
14	A	1443	1370	63.05
15	A	1411	1340	41.44
16	A	1363	1294	6.41
17	A	1318	1251	0.39
18	A	1260	1196	256.54
19	A	1196	1136	17.46
20	A	1185	1125	95.49
21	A	1116	1060	9.27
22	A	1004	953	4.64
23	A	993	942	15.87
24	A	874	829	4.10
25	A	842	799	55.22
26	A	826	784	3.61
27	A	713	676	2.47
28	A	499	474	2.79
29	A	437	415	1.65
30	A	261	248	0.60
31	A	208	197	0.34
32	A	85	81	3.24
33	A	31	29	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-2.436	-0.290	0.027
H2	-2.487	-1.367	0.124
H3	-3.358	0.272	-0.018
C4	-1.271	0.344	-0.047
H5	-1.207	1.427	-0.143
O6	-0.082	-0.302	-0.029
C7	1.060	0.531	0.068
H8	1.043	1.076	1.021
H9	1.049	1.272	-0.741
C10	2.285	-0.345	-0.025
H11	2.291	-1.080	0.782
H12	2.301	-0.880	-0.977
H13	3.191	0.260	0.050

	C1	H2	H3	C4	H5	O6	C7	H8	H9	C10	H11	H12	H13
C1		1.0827	1.0811	1.3283	2.1179	2.3541	3.5910	3.8669	3.8950	4.7216	4.8514	4.8779	5.6538
H2	1.0827		1.8611	2.1063	3.0849	2.6344	4.0233	4.3856	4.4962	4.8830	4.8319	4.9374	5.9075
H3	1.0811	1.8611		2.0894	2.4451	3.3262	4.4270	4.5932	4.5769	5.6775	5.8638	5.8547	6.5501
C4	1.3283	2.1063	2.0894		1.0894	1.3529	2.3410	2.6510	2.5928	3.6222	3.9244	3.8884	4.4637
H5	2.1179	3.0849	2.4451	1.0894		2.0667	2.4475	2.5576	2.3393	3.9185	4.4026	4.2811	4.5549
O6	2.3541	2.6344	3.3262	1.3529	2.0667		1.4173	2.0659	2.0654	2.3680	2.6259	2.6291	3.3225
C7	3.5910	4.0233	4.4270	2.3410	2.4475	1.4173		1.0974	1.0980	1.5089	2.1492	2.1497	2.1483
H8	3.8669	4.3856	4.5932	2.6510	2.5576	2.0659	1.0974		1.7728	2.1579	2.5028	3.0653	2.4945
H9	3.8950	4.4962	4.5769	2.5928	2.3393	2.0654	1.0980	1.7728		2.1582	3.0654	2.5008	2.4981
C10	4.7216	4.8830	5.6775	3.6222	3.9185	2.3680	1.5089	2.1579	2.1582		1.0915	1.0915	1.0922
H11	4.8514	4.8319	5.8638	3.9244	4.4026	2.6259	2.1492	2.5028	3.0654	1.0915		1.7698	1.7728
H12	4.8779	4.9374	5.8547	3.8884	4.2811	2.6291	2.1497	3.0653	2.5008	1.0915	1.7698		1.7736
H13	5.6538	5.9075	6.5501	4.4637	4.5549	3.3225	2.1483	2.4945	2.4981	1.0922	1.7728	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	122.018	C1	C4	O6	122.797
H2	C1	H3	118.659	H2	C1	C4	121.424
H3	C1	C4	119.915	C4	O6	C7	115.339
H5	C4	O6	115.178	O6	C7	H8	109.827
O6	C7	H9	109.748	O6	C7	C10	108.002
C7	C10	H11	110.451	C7	C10	H12	110.487
C7	C10	H13	110.335	H8	C7	H9	107.706
H8	C7	C10	110.782	H9	C7	C10	110.775
H11	C10	H12	108.330	H11	C10	H13	108.556
H12	C10	H13	108.619

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

using model chemistry: B1B95/6-31G*

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	-0.435
2	H	0.164
3	H	0.157
4	C	0.165
5	H	0.142
6	O	-0.460
7	C	-0.067
8	H	0.157
9	H	0.153
10	C	-0.506
11	H	0.183
12	H	0.182
13	H	0.166

	x	y	z	Total
	1.106	1.311	0.047	1.716
CHELPG
AIM
ESP

	x	y	z
x	9.920	0.768	-0.051
y	0.768	6.419	-0.146
z	-0.051	-0.146	4.564

<r²>	160.712
(<r²>)^1/2	12.677

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

using model chemistry: B1B95/6-31G*

States and conformations

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