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	hartrees
Energy at 0K	-232.143562
Energy at 298.15K	-232.151685
Nuclear repulsion energy	173.201541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3213	3180	4.52
2	A	3116	3084	0.07
3	A	3076	3045	19.62
4	A	3076	3044	18.41
5	A	3058	3027	19.82
6	A	2991	2960	13.16
7	A	2959	2929	39.86
8	A	2920	2890	53.60
9	A	1673	1655	145.60
10	A	1472	1456	8.62
11	A	1450	1435	3.49
12	A	1433	1418	4.85
13	A	1394	1380	1.88
14	A	1362	1348	54.44
15	A	1341	1327	31.56
16	A	1304	1290	5.38
17	A	1254	1241	0.19
18	A	1200	1188	215.42
19	A	1140	1129	3.74
20	A	1117	1105	108.34
21	A	1065	1054	22.23
22	A	962	952	4.29
23	A	948	938	14.82
24	A	829	821	3.20
25	A	793	784	0.41
26	A	784	775	41.82
27	A	683	676	4.37
28	A	484	479	3.54
29	A	423	419	1.21
30	A	238	235	0.38
31	A	202	200	0.26
32	A	85	84	1.85
33	A	17	17	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-2.457	-0.290	0.001
H2	-2.519	-1.379	0.006
H3	-3.381	0.286	-0.002
C4	-1.278	0.346	-0.002
H5	-1.210	1.442	-0.008
O6	-0.085	-0.310	-0.001
C7	1.070	0.538	0.004
H8	1.055	1.187	0.902
H9	1.054	1.197	-0.888
C10	2.303	-0.349	-0.002
H11	2.318	-0.999	0.887
H12	2.318	-0.988	-0.898
H13	3.215	0.269	0.002

	C1	H2	H3	C4	H5	O6	C7	H8	H9	C10	H11	H12	H13
C1		1.0909	1.0890	1.3395	2.1348	2.3722	3.6229	3.9151	3.9154	4.7609	4.9078	4.9086	5.6994
H2	1.0909		1.8752	2.1250	3.1106	2.6585	4.0690	4.4903	4.4949	4.9315	4.9312	4.9362	5.9662
H3	1.0890	1.8752		2.1039	2.4601	3.3497	4.4582	4.6160	4.6137	5.7200	5.9092	5.9080	6.5959
C4	1.3395	2.1250	2.1039		1.0988	1.3615	2.3559	2.6398	2.6359	3.6482	3.9406	3.9385	4.4935
H5	2.1348	3.1106	2.4601	1.0988		2.0824	2.4526	2.4537	2.4414	3.9434	4.3820	4.3753	4.5774
O6	2.3722	2.6585	3.3497	1.3615	2.0824		1.4328	2.0871	2.0871	2.3888	2.6524	2.6529	3.3503
C7	3.6229	4.0690	4.4582	2.3559	2.4526	1.4328		1.1085	1.1085	1.5191	2.1675	2.1676	2.1616
H8	3.9151	4.4903	4.6160	2.6398	2.4537	2.0871	1.1085		1.7893	2.1758	2.5244	3.0928	2.5134
H9	3.9154	4.4949	4.6137	2.6359	2.4414	2.0871	1.1085	1.7893		2.1759	3.0928	2.5242	2.5138
C10	4.7609	4.9315	5.7200	3.6482	3.9434	2.3888	1.5191	2.1758	2.1759		1.1009	1.1009	1.1011
H11	4.9078	4.9312	5.9092	3.9406	4.3820	2.6524	2.1675	2.5244	3.0928	1.1009		1.7846	1.7875
H12	4.9086	4.9362	5.9080	3.9385	4.3753	2.6529	2.1676	3.0928	2.5242	1.1009	1.7846		1.7875
H13	5.6994	5.9662	6.5959	4.4935	4.5774	3.3503	2.1616	2.5134	2.5138	1.1011	1.7875	1.7875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	121.901	C1	C4	O6	122.865
H2	C1	H3	118.685	H2	C1	C4	121.596
H3	C1	C4	119.719	C4	O6	C7	114.912
H5	C4	O6	115.234	O6	C7	H8	109.768
O6	C7	H9	109.767	O6	C7	C10	108.005
C7	C10	H11	110.627	C7	C10	H12	110.633
C7	C10	H13	110.149	H8	C7	H9	107.629
H8	C7	C10	110.835	H9	C7	C10	110.838
H11	C10	H12	108.296	H11	C10	H13	108.532
H12	C10	H13	108.536

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.421
2	H	0.115
3	H	0.119
4	C	0.126
5	H	0.095
6	O	-0.174
7	C	-0.085
8	H	0.113
9	H	0.113
10	C	-0.420
11	H	0.144
12	H	0.144
13	H	0.132

	x	y	z	Total
	1.241	1.129	0.001	1.678
CHELPG
AIM
ESP

	x	y	z
x	10.840	0.704	-0.001
y	0.704	6.904	-0.006
z	-0.001	-0.006	5.134

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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