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	hartrees
Energy at 0K	-232.338367
Energy at 298.15K	-232.346697
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3306	3167	4.94
2	A	3201	3067	0.05
3	A	3169	3035	19.08
4	A	3168	3035	24.23
5	A	3164	3031	18.56
6	A	3079	2950	35.42
7	A	3077	2948	15.85
8	A	3034	2906	55.69
9	A	1733	1660	194.19
10	A	1499	1436	5.60
11	A	1475	1413	1.92
12	A	1457	1396	6.33
13	A	1431	1370	3.05
14	A	1404	1345	70.46
15	A	1369	1311	19.46
16	A	1333	1277	5.27
17	A	1293	1239	0.77
18	A	1237	1185	261.73
19	A	1169	1120	4.08
20	A	1159	1111	126.92
21	A	1108	1062	7.37
22	A	991	950	6.98
23	A	975	934	21.47
24	A	863	827	55.31
25	A	859	823	4.20
26	A	813	779	1.73
27	A	706	676	6.92
28	A	495	474	2.65
29	A	433	415	1.43
30	A	243	233	0.40
31	A	207	198	0.20
32	A	92	88	2.73
33	A	41	39	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-2.442	-0.290	0.000
H2	-2.503	-1.374	0.002
H3	-3.360	0.288	-0.000
C4	-1.271	0.344	-0.001
H5	-1.207	1.435	-0.002
O6	-0.085	-0.306	-0.000
C7	1.065	0.532	0.001
H8	1.045	1.176	0.893
H9	1.045	1.179	-0.889
C10	2.289	-0.346	-0.000
H11	2.306	-0.987	0.887
H12	2.306	-0.984	-0.890
H13	3.192	0.273	0.001

	C1	H2	H3	C4	H5	O6	C7	H8	H9	C10	H11	H12	H13
C1		1.0863	1.0845	1.3317	2.1210	2.3574	3.6022	3.8861	3.8864	4.7316	4.8799	4.8805	5.6624
H2	1.0863		1.8700	2.1149	3.0937	2.6442	4.0460	4.4596	4.4611	4.9019	4.9054	4.9073	5.9294
H3	1.0845	1.8700		2.0895	2.4388	3.3285	4.4315	4.5808	4.5804	5.6845	5.8746	5.8746	6.5520
C4	1.3317	2.1149	2.0895		1.0922	1.3529	2.3436	2.6176	2.6167	3.6266	3.9183	3.9179	4.4638
H5	2.1210	3.0937	2.4388	1.0922		2.0713	2.4449	2.4367	2.4334	3.9238	4.3583	4.3566	4.5501
O6	2.3574	2.6442	3.3285	1.3529	2.0713		1.4230	2.0664	2.0664	2.3743	2.6391	2.6395	3.3279
C7	3.6022	4.0460	4.4315	2.3436	2.4449	1.4230		1.1000	1.1000	1.5067	2.1521	2.1521	2.1429
H8	3.8861	4.4596	4.5808	2.6176	2.4367	2.0664	1.1000		1.7811	2.1596	2.5039	3.0715	2.4945
H9	3.8864	4.4611	4.5804	2.6167	2.4334	2.0664	1.1000	1.7811		2.1596	3.0714	2.5037	2.4948
C10	4.7316	4.9019	5.6845	3.6266	3.9238	2.3743	1.5067	2.1596	2.1596		1.0945	1.0945	1.0951
H11	4.8799	4.9054	5.8746	3.9183	4.3583	2.6391	2.1521	2.5039	3.0714	1.0945		1.7767	1.7774
H12	4.8805	4.9073	5.8746	3.9179	4.3566	2.6395	2.1521	3.0715	2.5037	1.0945	1.7767		1.7774
H13	5.6624	5.9294	6.5520	4.4638	4.5501	3.3279	2.1429	2.4945	2.4948	1.0951	1.7774	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	121.781	C1	C4	O6	122.831
H2	C1	H3	118.959	H2	C1	C4	121.680
H3	C1	C4	119.361	C4	O6	C7	115.168
H5	C4	O6	115.387	O6	C7	H8	109.305
O6	C7	H9	109.305	O6	C7	C10	108.246
C7	C10	H11	110.658	C7	C10	H12	110.661
C7	C10	H13	109.889	H8	C7	H9	108.107
H8	C7	C10	110.927	H9	C7	C10	110.928
H11	C10	H12	108.514	H11	C10	H13	108.528
H12	C10	H13	108.529

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

using model chemistry: B1B95/aug-cc-pVDZ

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	0.751
2	H	-0.561
3	H	-0.398
4	C	1.028
5	H	-0.663
6	O	-0.618
7	C	1.095
8	H	-0.350
9	H	-0.350
10	C	0.501
11	H	-0.153
12	H	-0.153
13	H	-0.128

	x	y	z	Total
	1.254	1.246	0.001	1.768
CHELPG
AIM
ESP

	x	y	z
x	11.758	0.707	-0.000
y	0.707	7.935	-0.000
z	-0.000	-0.000	6.899

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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