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	hartrees
Energy at 0K	-305.628812
Energy at 298.15K	-305.638190
HF Energy	-305.628812
Nuclear repulsion energy	246.557847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3250	3131	0.92
2	A₁	3188	3071	15.87
3	A₁	3049	2937	3.99
4	A₁	1715	1652	182.34
5	A₁	1576	1518	6.84
6	A₁	1527	1471	9.31
7	A₁	1468	1414	15.04
8	A₁	1218	1173	1.80
9	A₁	1145	1103	0.55
10	A₁	864	833	36.34
11	A₁	498	480	0.01
12	A₁	259	250	6.24
13	A₂	3110	2996	0.00
14	A₂	1551	1494	0.00
15	A₂	1172	1129	0.00
16	A₂	686	660	0.00
17	A₂	243	234	0.00
18	A₂	128	123	0.00
19	B₁	3111	2997	65.87
20	B₁	1551	1494	21.61
21	B₁	1177	1134	0.08
22	B₁	839	808	145.36
23	B₁	698	672	0.82
24	B₁	267	257	0.12
25	B₁	93	89	13.15
26	B₂	3331	3209	4.52
27	B₂	3188	3071	10.37
28	B₂	3048	2936	45.74
29	B₂	1571	1513	19.96
30	B₂	1520	1464	59.96
31	B₂	1364	1314	388.72
32	B₂	1203	1158	43.54
33	B₂	1064	1025	103.85
34	B₂	948	914	0.35
35	B₂	561	540	0.40
36	B₂	370	356	12.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.412
C2	0.000	0.000	0.074
H3	0.000	0.921	1.976
H4	0.000	-0.921	1.976
O5	0.000	1.093	-0.748
O6	0.000	-1.093	-0.748
C7	0.000	2.387	-0.099
C8	0.000	-2.387	-0.099
H9	0.000	3.116	-0.908
H10	0.000	-3.116	-0.908
H11	-0.893	2.518	0.525
H12	0.893	2.518	0.525
H13	0.893	-2.518	0.525
H14	-0.893	-2.518	0.525

	C1	C2	H3	H4	O5	O6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3380	1.0794	1.0794	2.4211	2.4211	2.8249	2.8249	3.8855	3.8855	2.8155	2.8155	2.8155	2.8155
C2	1.3380		2.1124	2.1124	1.3676	1.3676	2.3931	2.3931	3.2677	3.2677	2.7096	2.7096	2.7096	2.7096
H3	1.0794	2.1124		1.8416	2.7292	3.3871	2.5400	3.9042	3.6246	4.9614	2.3355	2.3355	3.8379	3.8379
H4	1.0794	2.1124	1.8416		3.3871	2.7292	3.9042	2.5400	4.9614	3.6246	3.8379	3.8379	2.3355	2.3355
O5	2.4211	1.3676	2.7292	3.3871		2.1853	1.4481	3.5396	2.0301	4.2121	2.1095	2.1095	3.9315	3.9315
O6	2.4211	1.3676	3.3871	2.7292	2.1853		3.5396	1.4481	4.2121	2.0301	3.9315	3.9315	2.1095	2.1095
C7	2.8249	2.3931	2.5400	3.9042	1.4481	3.5396		4.7737	1.0899	5.5625	1.0969	1.0969	5.0246	5.0246
C8	2.8249	2.3931	3.9042	2.5400	3.5396	1.4481	4.7737		5.5625	1.0899	5.0246	5.0246	1.0969	1.0969
H9	3.8855	3.2677	3.6246	4.9614	2.0301	4.2121	1.0899	5.5625		6.2328	1.7913	1.7913	5.8822	5.8822
H10	3.8855	3.2677	4.9614	3.6246	4.2121	2.0301	5.5625	1.0899	6.2328		5.8822	5.8822	1.7913	1.7913
H11	2.8155	2.7096	2.3355	3.8379	2.1095	3.9315	1.0969	5.0246	1.7913	5.8822		1.7860	5.3438	5.0366
H12	2.8155	2.7096	2.3355	3.8379	2.1095	3.9315	1.0969	5.0246	1.7913	5.8822	1.7860		5.0366	5.3438
H13	2.8155	2.7096	3.8379	2.3355	3.9315	2.1095	5.0246	1.0969	5.8822	1.7913	5.3438	5.0366		1.7860
H14	2.8155	2.7096	3.8379	2.3355	3.9315	2.1095	5.0246	1.0969	5.8822	1.7913	5.0366	5.3438	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	126.973	C1	C2	O6	126.973
C2	C1	H3	121.455	C2	C1	H4	121.455
C2	O5	C7	116.375	C2	O6	C8	116.375
H3	C1	H4	117.091	O5	C2	O6	106.054
O5	C7	H9	105.365	O5	C7	H11	111.223
O5	C7	H12	111.223	O6	C8	H10	105.365
O6	C8	H13	111.223	O6	C8	H14	111.223
H9	C7	H11	109.996	H9	C7	H12	109.996
H10	C8	H13	109.996	H10	C8	H14	109.996
H11	C7	H12	108.995	H13	C8	H14	108.995

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

using model chemistry: HSEh1PBE/3-21G

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	-0.557
2	C	0.618
3	H	0.206
4	H	0.206
5	O	-0.535
6	O	-0.535
7	C	-0.389
8	C	-0.389
9	H	0.246
10	H	0.246
11	H	0.220
12	H	0.220
13	H	0.220
14	H	0.220

<r²>	190.063
(<r²>)^1/2	13.786

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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