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	hartrees
Energy at 0K	-307.564361
Energy at 298.15K	-307.573846
HF Energy	-307.564361
Nuclear repulsion energy	249.525530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3247	3093	0.94
2	A₁	3193	3042	17.71
3	A₁	3044	2900	8.39
4	A₁	1717	1636	324.23
5	A₁	1527	1454	1.00
6	A₁	1495	1424	18.58
7	A₁	1431	1364	11.41
8	A₁	1253	1194	3.49
9	A₁	1210	1153	0.45
10	A₁	913	870	42.97
11	A₁	513	489	0.59
12	A₁	285	271	5.71
13	A₂	3117	2969	0.00
14	A₂	1511	1439	0.00
15	A₂	1184	1128	0.00
16	A₂	675	643	0.00
17	A₂	256	244	0.00
18	A₂	127	121	0.00
19	B₁	3117	2970	70.13
20	B₁	1511	1439	20.12
21	B₁	1188	1131	2.03
22	B₁	744	709	105.38
23	B₁	685	653	1.99
24	B₁	280	267	0.26
25	B₁	90	86	10.24
26	B₂	3335	3177	3.36
27	B₂	3193	3042	18.08
28	B₂	3044	2899	70.82
29	B₂	1516	1445	79.73
30	B₂	1506	1434	20.26
31	B₂	1392	1326	519.85
32	B₂	1232	1174	7.83
33	B₂	1098	1046	94.35
34	B₂	959	913	0.48
35	B₂	565	539	0.28
36	B₂	402	383	6.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.357
C2	0.000	0.000	-0.016
H3	0.000	0.896	1.876
H4	0.000	-0.896	1.876
O5	0.000	1.227	-0.788
O6	0.000	-1.227	-0.788
C7	0.000	2.499	-0.036
C8	0.000	-2.499	-0.036
H9	0.000	3.371	-0.613
H10	0.000	-3.371	-0.613
H11	-0.809	2.680	0.615
H12	0.809	2.680	0.615
H13	0.809	-2.680	0.615
H14	-0.809	-2.680	0.615

	C1	C2	H3	H4	O5	O6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3730	1.0358	1.0358	2.4704	2.4704	2.8609	2.8609	3.9044	3.9044	2.8963	2.8963	2.8963	2.8963
C2	1.3730		2.0937	2.0937	1.4491	1.4491	2.4993	2.4993	3.4236	3.4236	2.8701	2.8701	2.8701	2.8701
H3	1.0358	2.0937		1.7928	2.6838	3.4061	2.4945	3.8966	3.5097	4.9402	2.3294	2.3294	3.8777	3.8777
H4	1.0358	2.0937	1.7928		3.4061	2.6838	3.8966	2.4945	4.9402	3.5097	3.8777	3.8777	2.3294	2.3294
O5	2.4704	1.4491	2.6838	3.4061		2.4536	1.4781	3.8012	2.1516	4.6014	2.1761	2.1761	4.2294	4.2294
O6	2.4704	1.4491	3.4061	2.6838	2.4536		3.8012	1.4781	4.6014	2.1516	4.2294	4.2294	2.1761	2.1761
C7	2.8609	2.4993	2.4945	3.8966	1.4781	3.8012		4.9985	1.0457	5.8988	1.0542	1.0542	5.2826	5.2826
C8	2.8609	2.4993	3.8966	2.4945	3.8012	1.4781	4.9985		5.8988	1.0457	5.2826	5.2826	1.0542	1.0542
H9	3.9044	3.4236	3.5097	4.9402	2.1516	4.6014	1.0457	5.8988		6.7426	1.6250	1.6250	6.2277	6.2277
H10	3.9044	3.4236	4.9402	3.5097	4.6014	2.1516	5.8988	1.0457	6.7426		6.2277	6.2277	1.6250	1.6250
H11	2.8963	2.8701	2.3294	3.8777	2.1761	4.2294	1.0542	5.2826	1.6250	6.2277		1.6187	5.5995	5.3605
H12	2.8963	2.8701	2.3294	3.8777	2.1761	4.2294	1.0542	5.2826	1.6250	6.2277	1.6187		5.3605	5.5995
H13	2.8963	2.8701	3.8777	2.3294	4.2294	2.1761	5.2826	1.0542	6.2277	1.6250	5.5995	5.3605		1.6187
H14	2.8963	2.8701	3.8777	2.3294	4.2294	2.1761	5.2826	1.0542	6.2277	1.6250	5.3605	5.5995	1.6187

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	122.159	C1	C2	O6	122.159
C2	C1	H3	120.075	C2	C1	H4	120.075
C2	O5	C7	117.259	C2	O6	C8	117.259
H3	C1	H4	119.850	O5	C2	O6	115.683
O5	C7	H9	115.919	O5	C7	H11	117.509
O5	C7	H12	117.509	O6	C8	H10	115.919
O6	C8	H13	117.509	O6	C8	H14	117.509
H9	C7	H11	101.394	H9	C7	H12	101.394
H10	C8	H13	101.394	H10	C8	H14	101.394
H11	C7	H12	100.303	H13	C8	H14	100.303

All results from a given calculation for C₄H₈O₂ (Ethene, 1,1-dimethoxy-)

using model chemistry: wB97X-D/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	-0.303
2	C	0.194
3	H	0.144
4	H	0.144
5	O	-0.347
6	O	-0.347
7	C	-0.220
8	C	-0.220
9	H	0.165
10	H	0.165
11	H	0.156
12	H	0.156
13	H	0.156
14	H	0.156

<r²>	186.587
(<r²>)^1/2	13.660

All results from a given calculation for C4H8O2 (Ethene, 1,1-dimethoxy-)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈O₂ (Ethene, 1,1-dimethoxy-)