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	hartrees
Energy at 0K	-307.397266
Energy at 298.15K	-307.406461
HF Energy	-307.397266
Nuclear repulsion energy	248.222711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3147	3108	0.45
2	A₁	3078	3041	17.02
3	A₁	2944	2908	7.38
4	A₁	1639	1619	240.17
5	A₁	1460	1442	3.75
6	A₁	1430	1413	13.45
7	A₁	1368	1352	8.01
8	A₁	1187	1173	3.24
9	A₁	1134	1120	0.06
10	A₁	867	857	33.66
11	A₁	494	488	0.48
12	A₁	261	258	4.60
13	A₂	3004	2968	0.00
14	A₂	1435	1417	0.00
15	A₂	1133	1120	0.00
16	A₂	647	639	0.00
17	A₂	228	225	0.00
18	A₂	134	133	0.00
19	B₁	3005	2968	63.57
20	B₁	1434	1417	19.53
21	B₁	1138	1124	1.13
22	B₁	676	668	60.91
23	B₁	654	646	15.63
24	B₁	248	245	0.03
25	B₁	104	102	7.54
26	B₂	3231	3192	2.84
27	B₂	3078	3040	13.60
28	B₂	2944	2908	73.09
29	B₂	1454	1436	17.81
30	B₂	1435	1418	56.42
31	B₂	1291	1275	427.62
32	B₂	1173	1159	19.42
33	B₂	1032	1020	100.49
34	B₂	913	901	1.16
35	B₂	544	537	0.49
36	B₂	372	367	7.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.362
C2	0.000	0.000	-0.015
H3	0.000	0.898	1.882
H4	0.000	-0.898	1.882
O5	0.000	1.228	-0.791
O6	0.000	-1.228	-0.791
C7	0.000	2.503	-0.036
C8	0.000	-2.503	-0.036
H9	0.000	3.377	-0.615
H10	0.000	-3.377	-0.615
H11	-0.811	2.685	0.616
H12	0.811	2.685	0.616
H13	0.811	-2.685	0.616
H14	-0.811	-2.685	0.616

	C1	C2	H3	H4	O5	O6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3766	1.0377	1.0377	2.4785	2.4785	2.8669	2.8669	3.9129	3.9129	2.9020	2.9020	2.9020	2.9020
C2	1.3766		2.0984	2.0984	1.4530	1.4530	2.5030	2.5030	3.4296	3.4296	2.8747	2.8747	2.8747	2.8747
H3	1.0377	2.0984		1.7961	2.6930	3.4154	2.5009	3.9046	3.5184	4.9506	2.3349	2.3349	3.8854	3.8854
H4	1.0377	2.0984	1.7961		3.4154	2.6930	3.9046	2.5009	4.9506	3.5184	3.8854	3.8854	2.3349	2.3349
O5	2.4785	1.4530	2.6930	3.4154		2.4568	1.4811	3.8068	2.1553	4.6083	2.1815	2.1815	4.2368	4.2368
O6	2.4785	1.4530	3.4154	2.6930	2.4568		3.8068	1.4811	4.6083	2.1553	4.2368	4.2368	2.1815	2.1815
C7	2.8669	2.5030	2.5009	3.9046	1.4811	3.8068		5.0058	1.0482	5.9079	1.0567	1.0567	5.2911	5.2911
C8	2.8669	2.5030	3.9046	2.5009	3.8068	1.4811	5.0058		5.9079	1.0482	5.2911	5.2911	1.0567	1.0567
H9	3.9129	3.4296	3.5184	4.9506	2.1553	4.6083	1.0482	5.9079		6.7531	1.6290	1.6290	6.2382	6.2382
H10	3.9129	3.4296	4.9506	3.5184	4.6083	2.1553	5.9079	1.0482	6.7531		6.2382	6.2382	1.6290	1.6290
H11	2.9020	2.8747	2.3349	3.8854	2.1815	4.2368	1.0567	5.2911	1.6290	6.2382		1.6221	5.6092	5.3695
H12	2.9020	2.8747	2.3349	3.8854	2.1815	4.2368	1.0567	5.2911	1.6290	6.2382	1.6221		5.3695	5.6092
H13	2.9020	2.8747	3.8854	2.3349	4.2368	2.1815	5.2911	1.0567	6.2382	1.6290	5.6092	5.3695		1.6221
H14	2.9020	2.8747	3.8854	2.3349	4.2368	2.1815	5.2911	1.0567	6.2382	1.6290	5.3695	5.6092	1.6221

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	122.286	C1	C2	O6	122.286
C2	C1	H3	120.071	C2	C1	H4	120.071
C2	O5	C7	117.086	C2	O6	C8	117.086
H3	C1	H4	119.858	O5	C2	O6	115.428
O5	C7	H9	115.829	O5	C7	H11	117.563
O5	C7	H12	117.563	O6	C8	H10	115.829
O6	C8	H13	117.563	O6	C8	H14	117.563
H9	C7	H11	101.405	H9	C7	H12	101.405
H10	C8	H13	101.405	H10	C8	H14	101.405
H11	C7	H12	100.258	H13	C8	H14	100.258

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.360
2	C	0.274
3	H	0.071
4	H	0.071
5	O	-0.194
6	O	-0.194
7	C	-0.157
8	C	-0.157
9	H	0.116
10	H	0.116
11	H	0.104
12	H	0.104
13	H	0.104
14	H	0.104

<r²>	188.126
(<r²>)^1/2	13.716

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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