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	hartrees
Energy at 0K	-307.513263
Energy at 298.15K	-307.522692
HF Energy	-307.139288
Nuclear repulsion energy	249.580207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3234	3103	0.58
2	A₁	3170	3042	19.46
3	A₁	3042	2918	7.34
4	A₁	1690	1622	252.21
5	A₁	1529	1467	4.53
6	A₁	1497	1436	10.54
7	A₁	1435	1376	16.54
8	A₁	1238	1188	3.83
9	A₁	1175	1128	0.01
10	A₁	893	857	37.19
11	A₁	505	485	0.51
12	A₁	271	260	4.86
13	A₂	3107	2981	0.00
14	A₂	1507	1446	0.00
15	A₂	1188	1140	0.00
16	A₂	683	655	0.00
17	A₂	240	231	0.00
18	A₂	142	136	0.00
19	B₁	3107	2981	63.21
20	B₁	1506	1445	16.99
21	B₁	1192	1144	3.04
22	B₁	726	696	80.33
23	B₁	685	657	2.30
24	B₁	258	247	0.05
25	B₁	103	99	8.50
26	B₂	3321	3186	3.08
27	B₂	3170	3042	14.86
28	B₂	3041	2918	64.14
29	B₂	1524	1462	17.71
30	B₂	1501	1441	44.36
31	B₂	1350	1295	472.90
32	B₂	1228	1178	16.13
33	B₂	1069	1026	115.60
34	B₂	950	911	0.30
35	B₂	564	541	0.20
36	B₂	385	370	7.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.358
C2	0.000	0.000	-0.015
H3	0.000	0.895	1.875
H4	0.000	-0.895	1.875
O5	0.000	1.227	-0.789
O6	0.000	-1.227	-0.789
C7	0.000	2.499	-0.035
C8	0.000	-2.499	-0.035
H9	0.000	3.369	-0.612
H10	0.000	-3.369	-0.612
H11	-0.809	2.678	0.615
H12	0.809	2.678	0.615
H13	0.809	-2.678	0.615
H14	-0.809	-2.678	0.615

	C1	C2	H3	H4	O5	O6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3730	1.0341	1.0341	2.4723	2.4723	2.8605	2.8605	3.9028	3.9028	2.8945	2.8945	2.8945	2.8945
C2	1.3730		2.0919	2.0919	1.4502	1.4502	2.4989	2.4989	3.4216	3.4216	2.8679	2.8679	2.8679	2.8679
H3	1.0341	2.0919		1.7903	2.6848	3.4059	2.4939	3.8944	3.5085	4.9369	2.3283	2.3283	3.8743	3.8743
H4	1.0341	2.0919	1.7903		3.4059	2.6848	3.8944	2.4939	4.9369	3.5085	3.8743	3.8743	2.3283	2.3283
O5	2.4723	1.4502	2.6848	3.4059		2.4533	1.4790	3.8011	2.1497	4.5992	2.1757	2.1757	4.2278	4.2278
O6	2.4723	1.4502	3.4059	2.6848	2.4533		3.8011	1.4790	4.5992	2.1497	4.2278	4.2278	2.1757	2.1757
C7	2.8605	2.4989	2.4939	3.8944	1.4790	3.8011		4.9977	1.0447	5.8964	1.0531	1.0531	5.2800	5.2800
C8	2.8605	2.4989	3.8944	2.4939	3.8011	1.4790	4.9977		5.8964	1.0447	5.2800	5.2800	1.0531	1.0531
H9	3.9028	3.4216	3.5085	4.9369	2.1497	4.5992	1.0447	5.8964		6.7383	1.6246	1.6246	6.2235	6.2235
H10	3.9028	3.4216	4.9369	3.5085	4.5992	2.1497	5.8964	1.0447	6.7383		6.2235	6.2235	1.6246	1.6246
H11	2.8945	2.8679	2.3283	3.8743	2.1757	4.2278	1.0531	5.2800	1.6246	6.2235		1.6179	5.5954	5.3564
H12	2.8945	2.8679	2.3283	3.8743	2.1757	4.2278	1.0531	5.2800	1.6246	6.2235	1.6179		5.3564	5.5954
H13	2.8945	2.8679	3.8743	2.3283	4.2278	2.1757	5.2800	1.0531	6.2235	1.6246	5.5954	5.3564		1.6179
H14	2.8945	2.8679	3.8743	2.3283	4.2278	2.1757	5.2800	1.0531	6.2235	1.6246	5.3564	5.5954	1.6179

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	122.237	C1	C2	O6	122.237
C2	C1	H3	120.042	C2	C1	H4	120.042
C2	O5	C7	117.095	C2	O6	C8	117.095
H3	C1	H4	119.915	O5	C2	O6	115.526
O5	C7	H9	115.747	O5	C7	H11	117.472
O5	C7	H12	117.472	O6	C8	H10	115.747
O6	C8	H13	117.472	O6	C8	H14	117.472
H9	C7	H11	101.508	H9	C7	H12	101.508
H10	C8	H13	101.508	H10	C8	H14	101.508
H11	C7	H12	100.378	H13	C8	H14	100.378

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.513
2	C	0.350
3	H	0.128
4	H	0.128
5	O	-0.234
6	O	-0.234
7	C	-0.100
8	C	-0.100
9	H	0.120
10	H	0.120
11	H	0.084
12	H	0.084
13	H	0.084
14	H	0.084

<r²>	186.364
(<r²>)^1/2	13.652

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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