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	hartrees
Energy at 0K	-306.987929
Energy at 298.15K	-306.999314
HF Energy	-306.987929
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	3056	17.18
2	A'	3083	3030	32.54
3	A'	3012	2961	19.17
4	A'	2973	2922	126.36
5	A'	2929	2879	64.64
6	A'	2845	2796	69.54
7	A'	1549	1523	2.83
8	A'	1542	1515	3.72
9	A'	1518	1493	14.99
10	A'	1476	1451	1.18
11	A'	1421	1397	21.36
12	A'	1367	1344	27.30
13	A'	1192	1172	2.95
14	A'	1140	1120	3.13
15	A'	1117	1098	22.78
16	A'	1064	1046	30.57
17	A'	978	962	33.15
18	A'	811	797	8.41
19	A'	500	491	8.02
20	A'	410	403	11.92
21	A'	234	230	3.35
22	A'	187	184	1.32
23	A'	67	66	5.72
24	A"	3083	3030	18.26
25	A"	3073	3021	42.45
26	A"	2972	2921	19.13
27	A"	2927	2877	59.66
28	A"	1549	1523	18.83
29	A"	1522	1496	0.16
30	A"	1519	1494	0.30
31	A"	1480	1455	0.04
32	A"	1351	1328	69.12
33	A"	1156	1136	17.50
34	A"	1136	1116	9.62
35	A"	1119	1100	155.19
36	A"	1002	985	201.32
37	A"	860	845	8.25
38	A"	447	440	3.48
39	A"	326	321	2.14
40	A"	238	234	0.11
41	A"	209	205	0.03
42	A"	61	60	0.09

Atom	x (Å)	y (Å)	z (Å)
O1	-0.458	-0.567	1.140
O2	-0.458	-0.567	-1.140
C3	-0.458	0.249	2.356
C4	-0.458	0.249	-2.356
C5	0.070	0.163	0.000
C6	1.604	0.143	0.000
H7	0.560	0.501	2.702
H8	0.560	0.501	-2.702
H9	-0.953	-0.365	3.119
H10	-0.953	-0.365	-3.119
H11	-1.024	1.190	2.220
H12	-1.024	1.190	-2.220
H13	-0.307	1.211	0.000
H14	1.926	-0.905	0.000
H15	2.002	0.649	-0.891
H16	2.002	0.649	0.891

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.2792	1.4648	3.5897	1.4532	2.4612	2.1490	4.1151	2.0498	4.2915	2.1384	3.8329	2.1172	2.6642	3.4140	2.7557
O2	2.2792		3.5897	1.4648	1.4532	2.4612	4.1151	2.1490	4.2915	2.0498	3.8329	2.1384	2.1172	2.6642	2.7557	3.4140
C3	1.4648	3.5897		4.7124	2.4162	3.1332	1.1046	5.1656	1.0963	5.5311	1.1063	4.7058	2.5495	3.5451	4.0936	2.8914
C4	3.5897	1.4648	4.7124		2.4162	3.1332	5.1656	1.1046	5.5311	1.0963	4.7058	1.1063	2.5495	3.5451	2.8914	4.0936
C5	1.4532	1.4532	2.4162	2.4162		1.5344	2.7665	2.7665	3.3242	3.3242	2.6789	2.6789	1.1131	2.1417	2.1823	2.1823
C6	2.4612	2.4612	3.1332	3.1332	1.5344		2.9184	2.9184	4.0647	4.0647	3.5956	3.5956	2.1893	1.0966	1.0990	1.0990
H7	2.1490	4.1151	1.1046	5.1656	2.7665	2.9184		5.4034	1.7922	6.0756	1.7932	5.2157	2.9249	3.3380	3.8741	2.3194
H8	4.1151	2.1490	5.1656	1.1046	2.7665	2.9184	5.4034		6.0756	1.7922	5.2157	1.7932	2.9249	3.3380	2.3194	3.8741
H9	2.0498	4.2915	1.0963	5.5311	3.3242	4.0647	1.7922	6.0756		6.2370	1.7968	5.5603	3.5530	4.2785	5.0828	3.8367
H10	4.2915	2.0498	5.5311	1.0963	3.3242	4.0647	6.0756	1.7922	6.2370		5.5603	1.7968	3.5530	4.2785	3.8367	5.0828
H11	2.1384	3.8329	1.1063	4.7058	2.6789	3.5956	1.7932	5.2157	1.7968	5.5603		4.4394	2.3326	4.2446	4.3732	3.3487
H12	3.8329	2.1384	4.7058	1.1063	2.6789	3.5956	5.2157	1.7932	5.5603	1.7968	4.4394		2.3326	4.2446	3.3487	4.3732
H13	2.1172	2.1172	2.5495	2.5495	1.1131	2.1893	2.9249	2.9249	3.5530	3.5530	2.3326	2.3326		3.0764	2.5381	2.5381
H14	2.6642	2.6642	3.5451	3.5451	2.1417	1.0966	3.3380	3.3380	4.2785	4.2785	4.2446	4.2446	3.0764		1.7929	1.7929
H15	3.4140	2.7557	4.0936	2.8914	2.1823	1.0990	3.8741	2.3194	5.0828	3.8367	4.3732	3.3487	2.5381	1.7929		1.7821
H16	2.7557	3.4140	2.8914	4.0936	2.1823	1.0990	2.3194	3.8741	3.8367	5.0828	3.3487	4.3732	2.5381	1.7929	1.7821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H7	113.455	O1	C3	H9	106.537
O1	C3	H11	112.299	O1	C5	O2	105.064
O1	C5	C6	110.989	O1	C5	H13	110.285
O2	C4	H8	113.455	O2	C4	H10	106.537
O2	C4	H12	112.299	O2	C5	C6	110.989
O2	C5	H13	110.285	C3	O1	C5	114.489
C4	O2	C5	114.489	C5	C6	H14	107.829
C5	C6	H15	111.139	C5	C6	H16	111.139
C6	C5	H13	109.181	H7	C3	H9	108.205
H7	C3	H11	107.575	H8	C4	H10	108.205
H8	C4	H12	107.575	H9	C3	H11	108.614
H10	C4	H12	108.614	H14	C6	H15	109.311
H14	C6	H16	109.311	H15	C6	H16	108.089

All results from a given calculation for C₄H₁₀O₂ (1,1-Dimethoxyethane)

using model chemistry: B97D3/3-21G

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	O	-0.462
2	O	-0.462
3	C	-0.354
4	C	-0.354
5	C	0.285
6	C	-0.606
7	H	0.185
8	H	0.185
9	H	0.221
10	H	0.221
11	H	0.182
12	H	0.182
13	H	0.161
14	H	0.229
15	H	0.194
16	H	0.194

	x	y	z	Total
	0.912	2.601	0.000	2.756
CHELPG
AIM
ESP

	x	y	z
x	6.700	-0.051	0.000
y	-0.051	6.203	0.000
z	0.000	0.000	9.501

<r²>	206.151
(<r²>)^1/2	14.358

All results from a given calculation for C4H10O2 (1,1-Dimethoxyethane)

using model chemistry: B97D3/3-21G

States and conformations

All results from a given calculation for C₄H₁₀O₂ (1,1-Dimethoxyethane)