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	hartrees
Energy at 0K	-232.319551
Energy at 298.15K	-232.327829
Nuclear repulsion energy	174.459859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3304	3154	6.36
2	A	3205	3061	0.04
3	A	3169	3026	22.16
4	A	3165	3022	22.52
5	A	3154	3011	20.91
6	A	3078	2939	13.95
7	A	3059	2921	45.91
8	A	3016	2880	54.20
9	A	1753	1674	160.16
10	A	1532	1463	9.42
11	A	1509	1441	2.96
12	A	1490	1423	5.39
13	A	1449	1384	5.83
14	A	1425	1361	67.31
15	A	1394	1331	34.08
16	A	1348	1287	6.67
17	A	1304	1245	0.30
18	A	1250	1194	258.52
19	A	1183	1130	11.64
20	A	1173	1120	99.50
21	A	1106	1056	8.60
22	A	995	950	4.05
23	A	986	941	15.30
24	A	865	826	3.82
25	A	837	799	51.72
26	A	819	782	3.51
27	A	708	676	2.27
28	A	496	474	2.89
29	A	434	415	1.60
30	A	255	243	0.59
31	A	206	196	0.31
32	A	86	82	3.10
33	A	23	22	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-2.438	-0.291	0.017
H2	-2.488	-1.371	0.083
H3	-3.360	0.272	-0.015
C4	-1.272	0.345	-0.032
H5	-1.210	1.431	-0.097
O6	-0.083	-0.303	-0.018
C7	1.063	0.533	0.046
H8	1.050	1.114	0.978
H9	1.052	1.245	-0.791
C10	2.287	-0.348	-0.018
H11	2.294	-1.052	0.816
H12	2.300	-0.917	-0.949
H13	3.194	0.259	0.032

	C1	H2	H3	C4	H5	O6	C7	H8	H9	C10	H11	H12	H13
C1		1.0827	1.0810	1.3293	2.1186	2.3555	3.5971	3.8813	3.8976	4.7256	4.8593	4.8763	5.6587
H2	1.0827		1.8625	2.1064	3.0851	2.6337	4.0297	4.4152	4.4873	4.8846	4.8487	4.9194	5.9112
H3	1.0810	1.8625		2.0893	2.4440	3.3272	4.4314	4.5981	4.5841	5.6811	5.8665	5.8592	6.5541
C4	1.3293	2.1064	2.0893		1.0898	1.3544	2.3441	2.6461	2.6050	3.6262	3.9232	3.8986	4.4673
H5	2.1186	3.0851	2.4440	1.0898		2.0698	2.4485	2.5225	2.3733	3.9247	4.3913	4.3090	4.5593
O6	2.3555	2.6337	3.3272	1.3544	2.0698		1.4199	2.0692	2.0688	2.3704	2.6282	2.6315	3.3248
C7	3.5971	4.0297	4.4314	2.3441	2.4485	1.4199		1.0981	1.0984	1.5094	2.1499	2.1504	2.1483
H8	3.8813	4.4152	4.5981	2.6461	2.5225	2.0692	1.0981		1.7730	2.1585	2.5038	3.0662	2.4944
H9	3.8976	4.4873	4.5841	2.6050	2.3733	2.0688	1.0984	1.7730		2.1587	3.0662	2.5019	2.4977
C10	4.7256	4.8846	5.6811	3.6262	3.9247	2.3704	1.5094	2.1585	2.1587		1.0913	1.0914	1.0920
H11	4.8593	4.8487	5.8665	3.9232	4.3913	2.6282	2.1499	2.5038	3.0662	1.0913		1.7694	1.7724
H12	4.8763	4.9194	5.8592	3.8986	4.3090	2.6315	2.1504	3.0662	2.5019	1.0914	1.7694		1.7729
H13	5.6587	5.9112	6.5541	4.4673	4.5593	3.3248	2.1483	2.4944	2.4977	1.0920	1.7724	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	121.964	C1	C4	O6	122.724
H2	C1	H3	118.812	H2	C1	C4	121.357
H3	C1	C4	119.830	C4	O6	C7	115.311
H5	C4	O6	115.310	O6	C7	H8	109.866
O6	C7	H9	109.812	O6	C7	C10	108.000
C7	C10	H11	110.486	C7	C10	H12	110.521
C7	C10	H13	110.321	H8	C7	H9	107.646
H8	C7	C10	110.759	H9	C7	C10	110.759
H11	C10	H12	108.319	H11	C10	H13	108.543
H12	C10	H13	108.587

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	-0.336
2	H	0.119
3	H	0.113
4	C	0.200
5	H	0.099
6	O	-0.468
7	C	0.018
8	H	0.116
9	H	0.114
10	C	-0.383
11	H	0.142
12	H	0.141
13	H	0.124

	x	y	z	Total
	1.130	1.300	0.028	1.722
CHELPG
AIM
ESP

	x	y	z
x	10.100	0.771	-0.031
y	0.771	6.535	-0.098
z	-0.031	-0.098	4.645

<r²>	160.988
(<r²>)^1/2	12.688

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-)