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	hartrees
Energy at 0K	-307.605140
Energy at 298.15K	-307.614591
Nuclear repulsion energy	249.545618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	3105	1.01
2	A₁	3184	3051	18.21
3	A₁	3040	2914	7.39
4	A₁	1712	1640	290.22
5	A₁	1494	1431	3.15
6	A₁	1464	1403	14.82
7	A₁	1409	1350	8.85
8	A₁	1230	1179	3.80
9	A₁	1194	1144	0.67
10	A₁	905	867	37.78
11	A₁	510	489	0.57
12	A₁	271	260	4.89
13	A₂	3116	2986	0.00
14	A₂	1473	1412	0.00
15	A₂	1169	1121	0.00
16	A₂	674	646	0.00
17	A₂	244	234	0.00
18	A₂	143	137	0.00
19	B₁	3117	2987	60.72
20	B₁	1473	1411	20.87
21	B₁	1173	1124	1.72
22	B₁	731	701	78.86
23	B₁	686	658	4.49
24	B₁	265	254	0.09
25	B₁	107	103	8.29
26	B₂	3334	3195	3.08
27	B₂	3184	3051	14.68
28	B₂	3040	2913	73.83
29	B₂	1485	1423	47.24
30	B₂	1477	1415	70.83
31	B₂	1357	1300	439.61
32	B₂	1210	1160	10.59
33	B₂	1083	1038	92.99
34	B₂	947	908	1.45
35	B₂	562	539	0.34
36	B₂	385	369	6.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.416
C2	0.000	0.000	0.071
H3	0.000	0.927	1.976
H4	0.000	-0.927	1.976
O5	0.000	1.077	-0.735
O6	0.000	-1.077	-0.735
C7	0.000	2.344	-0.110
C8	0.000	-2.344	-0.110
H9	0.000	3.078	-0.920
H10	0.000	-3.078	-0.920
H11	-0.898	2.478	0.510
H12	0.898	2.478	0.510
H13	0.898	-2.478	0.510
H14	-0.898	-2.478	0.510

	C1	C2	H3	H4	O5	O6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3457	1.0827	1.0827	2.4057	2.4057	2.7973	2.7973	3.8639	3.8639	2.7874	2.7874	2.7874	2.7874
C2	1.3457		2.1188	2.1188	1.3447	1.3447	2.3512	2.3512	3.2331	3.2331	2.6723	2.6723	2.6723	2.6723
H3	1.0827	2.1188		1.8537	2.7152	3.3710	2.5220	3.8796	3.6074	4.9419	2.3157	2.3157	3.8145	3.8145
H4	1.0827	2.1188	1.8537		3.3710	2.7152	3.8796	2.5220	4.9419	3.6074	3.8145	3.8145	2.3157	2.3157
O5	2.4057	1.3447	2.7152	3.3710		2.1532	1.4134	3.4775	2.0095	4.1582	2.0786	2.0786	3.8721	3.8721
O6	2.4057	1.3447	3.3710	2.7152	2.1532		3.4775	1.4134	4.1582	2.0095	3.8721	3.8721	2.0786	2.0786
C7	2.7973	2.3512	2.5220	3.8796	1.4134	3.4775		4.6885	1.0927	5.4820	1.0992	1.0992	4.9444	4.9444
C8	2.7973	2.3512	3.8796	2.5220	3.4775	1.4134	4.6885		5.4820	1.0927	4.9444	4.9444	1.0992	1.0992
H9	3.8639	3.2331	3.6074	4.9419	2.0095	4.1582	1.0927	5.4820		6.1550	1.7917	1.7917	5.8067	5.8067
H10	3.8639	3.2331	4.9419	3.6074	4.1582	2.0095	5.4820	1.0927	6.1550		5.8067	5.8067	1.7917	1.7917
H11	2.7874	2.6723	2.3157	3.8145	2.0786	3.8721	1.0992	4.9444	1.7917	5.8067		1.7956	5.2718	4.9566
H12	2.7874	2.6723	2.3157	3.8145	2.0786	3.8721	1.0992	4.9444	1.7917	5.8067	1.7956		4.9566	5.2718
H13	2.7874	2.6723	3.8145	2.3157	3.8721	2.0786	4.9444	1.0992	5.8067	1.7917	5.2718	4.9566		1.7956
H14	2.7874	2.6723	3.8145	2.3157	3.8721	2.0786	4.9444	1.0992	5.8067	1.7917	4.9566	5.2718	1.7956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	126.810	C1	C2	O6	126.810
C2	C1	H3	121.127	C2	C1	H4	121.127
C2	O5	C7	116.945	C2	O6	C8	116.945
H3	C1	H4	117.747	O5	C2	O6	106.380
O5	C7	H9	105.905	O5	C7	H11	111.024
O5	C7	H12	111.024	O6	C8	H10	105.905
O6	C8	H13	111.024	O6	C8	H14	111.024
H9	C7	H11	109.649	H9	C7	H12	109.649
H10	C8	H13	109.649	H10	C8	H14	109.649
H11	C7	H12	109.525	H13	C8	H14	109.525

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

using model chemistry: mPW1PW91/aug-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	0.845
2	C	1.093
3	H	-0.569
4	H	-0.569
5	O	-0.650
6	O	-0.650
7	C	0.751
8	C	0.751
9	H	-0.393
10	H	-0.393
11	H	-0.055
12	H	-0.055
13	H	-0.055
14	H	-0.055

<r²>	186.288
(<r²>)^1/2	13.649

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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