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	hartrees
Energy at 0K	-308.786724
Energy at 298.15K	-308.798141
Nuclear repulsion energy	266.240856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3038	17.34
2	A	3141	3030	22.10
3	A	3052	2944	47.45
4	A	3046	2938	56.19
5	A	2988	2882	66.08
6	A	2917	2813	56.88
7	A	1475	1423	4.46
8	A	1475	1422	4.53
9	A	1455	1404	17.46
10	A	1442	1391	3.29
11	A	1388	1339	57.81
12	A	1350	1302	1.39
13	A	1249	1205	23.92
14	A	1173	1131	38.83
15	A	1158	1117	0.09
16	A	1118	1078	6.58
17	A	1078	1039	44.16
18	A	845	815	5.96
19	A	531	512	6.52
20	A	443	427	9.82
21	A	251	242	2.70
22	A	172	166	1.60
23	A	52	50	3.84
24	A	3141	3030	19.63
25	A	3130	3019	31.31
26	A	3046	2939	14.25
27	A	2986	2880	70.24
28	A	1478	1426	6.06
29	A	1462	1410	2.34
30	A	1456	1404	7.83
31	A	1443	1392	0.82
32	A	1364	1316	43.33
33	A	1197	1155	141.28
34	A	1158	1117	64.34
35	A	1154	1113	219.01
36	A	1078	1039	13.66
37	A	909	876	8.87
38	A	465	449	1.91
39	A	345	332	0.73
40	A	227	219	0.01
41	A	193	186	0.06
42	A	19	18	0.11

Atom	x (Å)	y (Å)	z (Å)
O1	-0.470	-0.510	1.110
O2	-0.470	-0.510	-1.110
C3	-0.470	0.262	2.290
C4	-0.470	0.262	-2.290
C5	0.099	0.140	0.000
C6	1.617	0.033	0.000
H7	0.548	0.458	2.668
H8	0.548	0.458	-2.668
H9	-1.016	-0.314	3.045
H10	-1.016	-0.314	-3.045
H11	-0.984	1.229	2.138
H12	-0.984	1.229	-2.138
H13	-0.216	1.207	0.000
H14	1.904	-1.026	0.000
H15	2.044	0.522	-0.886
H16	2.044	0.522	0.886

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.2205	1.4103	3.4872	1.4064	2.4259	2.0978	4.0312	2.0201	4.1959	2.0841	3.7203	2.0599	2.6716	3.3717	2.7266
O2	2.2205		3.4872	1.4103	1.4064	2.4259	4.0312	2.0978	4.1959	2.0201	3.7203	2.0841	2.0599	2.6716	2.7266	3.3717
C3	1.4103	3.4872		4.5807	2.3632	3.1075	1.1036	5.0658	1.0959	5.3945	1.1048	4.5620	2.4904	3.5418	4.0590	2.8913
C4	3.4872	1.4103	4.5807		2.3632	3.1075	5.0658	1.1036	5.3945	1.0959	4.5620	1.1048	2.4904	3.5418	2.8913	4.0590
C5	1.4064	1.4064	2.3632	2.3632		1.5223	2.7245	2.7245	3.2747	3.2747	2.6327	2.6327	1.1125	2.1491	2.1710	2.1710
C6	2.4259	2.4259	3.1075	3.1075	1.5223		2.9058	2.9058	4.0411	4.0411	3.5734	3.5734	2.1767	1.0970	1.0982	1.0982
H7	2.0978	4.0312	1.1036	5.0658	2.7245	2.9058		5.3365	1.7849	5.9740	1.7947	5.1034	2.8746	3.3409	3.8565	2.3276
H8	4.0312	2.0978	5.0658	1.1036	2.7245	2.9058	5.3365		5.9740	1.7849	5.1034	1.7947	2.8746	3.3409	2.3276	3.8565
H9	2.0201	4.1959	1.0959	5.3945	3.2747	4.0411	1.7849	5.9740		6.0907	1.7903	5.4088	3.4970	4.2790	5.0514	3.8374
H10	4.1959	2.0201	5.3945	1.0959	3.2747	4.0411	5.9740	1.7849	6.0907		5.4088	1.7903	3.4970	4.2790	3.8374	5.0514
H11	2.0841	3.7203	1.1048	4.5620	2.6327	3.5734	1.7947	5.1034	1.7903	5.4088		4.2770	2.2723	4.2424	4.3371	3.3515
H12	3.7203	2.0841	4.5620	1.1048	2.6327	3.5734	5.1034	1.7947	5.4088	1.7903	4.2770		2.2723	4.2424	3.3515	4.3371
H13	2.0599	2.0599	2.4904	2.4904	1.1125	2.1767	2.8746	2.8746	3.4970	3.4970	2.2723	2.2723		3.0789	2.5215	2.5215
H14	2.6716	2.6716	3.5418	3.5418	2.1491	1.0970	3.3409	3.3409	4.2790	4.2790	4.2424	4.2424	3.0789		1.7892	1.7892
H15	3.3717	2.7266	4.0590	2.8913	2.1710	1.0982	3.8565	2.3276	5.0514	3.8374	4.3371	3.3515	2.5215	1.7892		1.7717
H16	2.7266	3.3717	2.8913	4.0590	2.1710	1.0982	2.3276	3.8565	3.8374	5.0514	3.3515	4.3371	2.5215	1.7892	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H7	112.555	O1	C3	H9	106.754
O1	C3	H11	111.339	O1	C5	O2	104.263
O1	C5	C6	111.790	O1	C5	H13	109.172
O2	C4	H8	112.555	O2	C4	H10	106.754
O2	C4	H12	111.339	O2	C5	C6	111.790
O2	C5	H13	109.172	C3	O1	C5	114.069
C4	O2	C5	114.069	C5	C6	H14	109.185
C5	C6	H15	110.848	C5	C6	H16	110.848
C6	C5	H13	110.448	H7	C3	H9	108.487
H7	C3	H11	108.714	H8	C4	H10	108.487
H8	C4	H12	108.714	H9	C3	H11	108.885
H10	C4	H12	108.885	H14	C6	H15	109.188
H14	C6	H16	109.188	H15	C6	H16	107.545

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

using model chemistry: B3PW91/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	O	-0.635
2	O	-0.635
3	C	0.759
4	C	0.759
5	C	1.239
6	C	0.456
7	H	-0.125
8	H	-0.125
9	H	-0.313
10	H	-0.313
11	H	-0.123
12	H	-0.123
13	H	-0.313
14	H	-0.117
15	H	-0.195
16	H	-0.195

	x	y	z	Total
	0.966	2.204	0.000	2.406
CHELPG
AIM
ESP

	x	y	z
x	8.953	-0.107	0.000
y	-0.107	8.309	0.000
z	0.000	0.000	11.043

<r²>	199.804
(<r²>)^1/2	14.135

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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