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	hartrees
Energy at 0K	-308.862736
Energy at 298.15K	-308.874257
Nuclear repulsion energy	267.148752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3014	16.91
2	A	3123	3003	23.68
3	A	3047	2930	18.53
4	A	3029	2913	89.16
5	A	2981	2866	63.85
6	A	2902	2791	59.49
7	A	1503	1446	4.64
8	A	1497	1439	3.74
9	A	1477	1420	14.99
10	A	1465	1409	3.01
11	A	1401	1347	59.50
12	A	1372	1319	2.57
13	A	1257	1209	24.09
14	A	1181	1136	32.66
15	A	1172	1127	9.02
16	A	1127	1084	6.48
17	A	1076	1035	51.50
18	A	847	814	5.80
19	A	535	514	6.31
20	A	445	428	9.95
21	A	249	239	2.58
22	A	174	167	1.42
23	A	62	60	3.80
24	A	3123	3003	17.84
25	A	3116	2997	33.14
26	A	3028	2912	15.64
27	A	2979	2864	64.62
28	A	1504	1447	8.64
29	A	1486	1429	1.64
30	A	1478	1422	5.13
31	A	1467	1410	0.41
32	A	1384	1331	46.46
33	A	1208	1162	120.24
34	A	1174	1129	6.01
35	A	1161	1117	307.36
36	A	1086	1044	20.19
37	A	914	879	9.48
38	A	462	444	1.96
39	A	344	331	0.94
40	A	230	221	0.03
41	A	195	188	0.04
42	A	49	48	0.10

Atom	x (Å)	y (Å)	z (Å)
O1	-0.471	-0.500	1.108
O2	-0.471	-0.500	-1.108
C3	-0.471	0.271	2.282
C4	-0.471	0.271	-2.282
C5	0.102	0.137	0.000
C6	1.616	0.004	0.000
H7	0.540	0.465	2.661
H8	0.540	0.465	-2.661
H9	-1.016	-0.297	3.036
H10	-1.016	-0.297	-3.036
H11	-0.977	1.234	2.132
H12	-0.977	1.234	-2.132
H13	-0.191	1.203	0.000
H14	1.878	-1.054	0.000
H15	2.051	0.479	-0.881
H16	2.051	0.479	0.881

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.2165	1.4049	3.4773	1.4012	2.4163	2.0892	4.0200	2.0131	4.1844	2.0766	3.7100	2.0517	2.6563	3.3582	2.7155
O2	2.2165		3.4773	1.4049	1.4012	2.4163	4.0200	2.0892	4.1844	2.0131	3.7100	2.0766	2.0517	2.6563	2.7155	3.3582
C3	1.4049	3.4773		4.5650	2.3573	3.1044	1.0970	5.0495	1.0891	5.3759	1.0981	4.5467	2.4815	3.5336	4.0512	2.8933
C4	3.4773	1.4049	4.5650		2.3573	3.1044	5.0495	1.0970	5.3759	1.0891	4.5467	1.0981	2.4815	3.5336	2.8933	4.0512
C5	1.4012	1.4012	2.3573	2.3573		1.5194	2.7165	2.7165	3.2639	3.2639	2.6295	2.6295	1.1062	2.1385	2.1658	2.1658
C6	2.4163	2.4163	3.1044	3.1044	1.5194		2.9069	2.9069	4.0288	4.0288	3.5750	3.5750	2.1691	1.0902	1.0912	1.0912
H7	2.0892	4.0200	1.0970	5.0495	2.7165	2.9069		5.3218	1.7723	5.9540	1.7810	5.0859	2.8567	3.3434	3.8505	2.3352
H8	4.0200	2.0892	5.0495	1.0970	2.7165	2.9069	5.3218		5.9540	1.7723	5.0859	1.7810	2.8567	3.3434	2.3352	3.8505
H9	2.0131	4.1844	1.0891	5.3759	3.2639	4.0288	1.7723	5.9540		6.0711	1.7781	5.3899	3.4850	4.2620	5.0345	3.8279
H10	4.1844	2.0131	5.3759	1.0891	3.2639	4.0288	5.9540	1.7723	6.0711		5.3899	1.7781	3.4850	4.2620	3.8279	5.0345
H11	2.0766	3.7100	1.0981	4.5467	2.6295	3.5750	1.7810	5.0859	1.7781	5.3899		4.2644	2.2724	4.2348	4.3377	3.3622
H12	3.7100	2.0766	4.5467	1.0981	2.6295	3.5750	5.0859	1.7810	5.3899	1.7781	4.2644		2.2724	4.2348	3.3622	4.3377
H13	2.0517	2.0517	2.4815	2.4815	1.1062	2.1691	2.8567	2.8567	3.4850	3.4850	2.2724	2.2724		3.0628	2.5159	2.5159
H14	2.6563	2.6563	3.5336	3.5336	2.1385	1.0902	3.3434	3.3434	4.2620	4.2620	4.2348	4.2348	3.0628		1.7765	1.7765
H15	3.3582	2.7155	4.0512	2.8933	2.1658	1.0912	3.8505	2.3352	5.0345	3.8279	4.3377	3.3622	2.5159	1.7765		1.7613
H16	2.7155	3.3582	2.8933	4.0512	2.1658	1.0912	2.3352	3.8505	3.8279	5.0345	3.3622	4.3377	2.5159	1.7765	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H7	112.661	O1	C3	H9	106.964
O1	C3	H11	111.540	O1	C5	O2	104.544
O1	C5	C6	111.590	O1	C5	H13	109.257
O2	C4	H8	112.661	O2	C4	H10	106.964
O2	C4	H12	111.540	O2	C5	C6	111.590
O2	C5	H13	109.257	C3	O1	C5	114.293
C4	O2	C5	114.293	C5	C6	H14	108.958
C5	C6	H15	111.060	C5	C6	H16	111.060
C6	C5	H13	110.420	H7	C3	H9	108.335
H7	C3	H11	108.452	H8	C4	H10	108.335
H8	C4	H12	108.452	H9	C3	H11	108.772
H10	C4	H12	108.772	H14	C6	H15	109.050
H14	C6	H16	109.050	H15	C6	H16	107.617

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

using model chemistry: B3PW91/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	O	-0.255
2	O	-0.255
3	C	-0.093
4	C	-0.093
5	C	0.269
6	C	-0.273
7	H	0.057
8	H	0.057
9	H	0.104
10	H	0.104
11	H	0.055
12	H	0.055
13	H	0.001
14	H	0.101
15	H	0.083
16	H	0.083

	x	y	z	Total
	0.903	2.100	0.000	2.286
CHELPG
AIM
ESP

<r²>	198.598
(<r²>)^1/2	14.092

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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