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	hartrees
Energy at 0K	-232.399272
Energy at 298.15K	-232.407557
Nuclear repulsion energy	171.203837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3299	3171	16.25
2	A	3188	3065	1.67
3	A	3160	3037	45.89
4	A	3147	3026	46.79
5	A	3145	3024	26.83
6	A	3075	2956	49.74
7	A	3055	2937	25.10
8	A	3020	2903	65.54
9	A	1701	1636	155.10
10	A	1536	1477	8.03
11	A	1522	1463	10.12
12	A	1504	1445	9.99
13	A	1454	1398	7.96
14	A	1443	1387	22.97
15	A	1407	1353	46.90
16	A	1350	1298	1.60
17	A	1299	1248	0.04
18	A	1190	1144	189.05
19	A	1173	1127	6.02
20	A	1140	1096	97.09
21	A	1087	1045	75.50
22	A	992	953	17.26
23	A	984	946	41.34
24	A	912	876	92.84
25	A	837	805	4.13
26	A	822	790	3.03
27	A	696	669	5.84
28	A	483	465	2.27
29	A	425	408	2.99
30	A	242	232	0.83
31	A	199	192	0.73
32	A	89	85	6.64
33	A	55	53	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-2.486	-0.304	0.000
H2	-2.521	-1.389	0.002
H3	-3.422	0.245	-0.000
C4	-1.315	0.360	-0.001
H5	-1.269	1.453	-0.002
O6	-0.086	-0.298	-0.000
C7	1.110	0.555	0.001
H8	1.099	1.196	0.897
H9	1.099	1.199	-0.893
C10	2.326	-0.366	-0.000
H11	2.320	-1.009	0.886
H12	2.320	-1.006	-0.889
H13	3.251	0.225	0.001

	C1	H2	H3	C4	H5	O6	C7	H8	H9	C10	H11	H12	H13
C1		1.0857	1.0849	1.3466	2.1372	2.3998	3.6974	3.9885	3.9889	4.8124	4.9374	4.9380	5.7616
H2	1.0857		1.8657	2.1252	3.1056	2.6681	4.1190	4.5378	4.5393	4.9539	4.9356	4.9374	5.9938
H3	1.0849	1.8657		2.1103	2.4688	3.3796	4.5427	4.7065	4.7063	5.7803	5.9435	5.9436	6.6732
C4	1.3466	2.1252	2.1103		1.0933	1.3940	2.4327	2.7076	2.7068	3.7126	3.9841	3.9838	4.5681
H5	2.1372	3.1056	2.4688	1.0933		2.1131	2.5427	2.5460	2.5430	4.0289	4.4419	4.4403	4.6840
O6	2.3998	2.6681	3.3796	1.3940	2.1131		1.4696	2.1078	2.1079	2.4132	2.6610	2.6612	3.3783
C7	3.6974	4.1190	4.5427	2.4327	2.5427	1.4696		1.1012	1.1012	1.5256	2.1669	2.1670	2.1665
H8	3.9885	4.5378	4.7065	2.7076	2.5460	2.1078	1.1012		1.7892	2.1793	2.5206	3.0871	2.5251
H9	3.9889	4.5393	4.7063	2.7068	2.5430	2.1079	1.1012	1.7892		2.1792	3.0871	2.5204	2.5253
C10	4.8124	4.9539	5.7803	3.7126	4.0289	2.4132	1.5256	2.1793	2.1792		1.0956	1.0956	1.0979
H11	4.9374	4.9356	5.9435	3.9841	4.4419	2.6610	2.1669	2.5206	3.0871	1.0956		1.7758	1.7820
H12	4.9380	4.9374	5.9436	3.9838	4.4403	2.6612	2.1670	3.0871	2.5204	1.0956	1.7758		1.7821
H13	5.7616	5.9938	6.6732	4.5681	4.6840	3.3783	2.1665	2.5251	2.5253	1.0979	1.7820	1.7821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	121.974	C1	C4	O6	122.231
H2	C1	H3	118.530	H2	C1	C4	121.419
H3	C1	C4	120.051	C4	O6	C7	116.293
H5	C4	O6	115.795	O6	C7	H8	109.313
O6	C7	H9	109.313	O6	C7	C10	107.341
C7	C10	H11	110.446	C7	C10	H12	110.450
C7	C10	H13	110.284	H8	C7	H9	108.658
H8	C7	C10	111.092	H9	C7	C10	111.092
H11	C10	H12	108.270	H11	C10	H13	108.665
H12	C10	H13	108.666

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

using model chemistry: B3LYP/SDD

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	-0.572
2	H	0.219
3	H	0.211
4	C	0.063
5	H	0.189
6	O	-0.301
7	C	-0.180
8	H	0.186
9	H	0.186
10	C	-0.621
11	H	0.217
12	H	0.217
13	H	0.187

	x	y	z	Total
	1.175	1.852	0.001	2.194
CHELPG
AIM
ESP

	x	y	z
x	10.313	0.942	0.002
y	0.942	6.150	-0.001
z	0.002	-0.001	4.460

<r²>	166.829
(<r²>)^1/2	12.916

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

using model chemistry: B3LYP/SDD

States and conformations

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