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	hartrees
Energy at 0K	-308.502629
Energy at 298.15K	-308.514244
HF Energy	-308.502629
Nuclear repulsion energy	267.502708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3022	15.60
2	A	3170	3012	26.93
3	A	3085	2931	23.53
4	A	3071	2918	94.27
5	A	3017	2867	55.77
6	A	2928	2783	68.97
7	A	1540	1464	3.44
8	A	1534	1458	2.43
9	A	1511	1436	14.32
10	A	1499	1425	3.41
11	A	1435	1364	62.61
12	A	1394	1325	8.96
13	A	1286	1223	22.62
14	A	1211	1150	33.14
15	A	1195	1136	0.13
16	A	1149	1091	10.71
17	A	1103	1048	50.68
18	A	863	820	6.58
19	A	542	515	6.68
20	A	453	431	11.37
21	A	256	243	2.67
22	A	188	179	1.97
23	A	64	60	4.18
24	A	3170	3012	19.79
25	A	3160	3003	32.58
26	A	3070	2918	14.37
27	A	3015	2865	62.98
28	A	1542	1465	8.87
29	A	1521	1445	0.83
30	A	1513	1438	7.11
31	A	1501	1426	0.24
32	A	1414	1344	77.82
33	A	1239	1178	262.33
34	A	1198	1139	140.96
35	A	1193	1134	29.40
36	A	1114	1059	12.54
37	A	942	895	5.21
38	A	474	450	2.20
39	A	351	334	1.06
40	A	246	233	0.01
41	A	211	200	0.04
42	A	50	47	0.07

Atom	x (Å)	y (Å)	z (Å)
O1	-0.459	-0.520	1.104
O2	-0.459	-0.520	-1.104
C3	-0.459	0.232	2.287
C4	-0.459	0.232	-2.287
C5	0.076	0.152	0.000
C6	1.596	0.102	0.000
H7	0.555	0.447	2.656
H8	0.555	0.447	-2.656
H9	-0.980	-0.365	3.039
H10	-0.980	-0.365	-3.039
H11	-0.992	1.188	2.162
H12	-0.992	1.188	-2.162
H13	-0.276	1.205	0.000
H14	1.913	-0.945	0.000
H15	2.010	0.599	-0.884
H16	2.010	0.599	0.884

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.2077	1.4016	3.4730	1.3982	2.4145	2.0911	4.0125	2.0102	4.1786	2.0785	3.7236	2.0555	2.6508	3.3612	2.7196
O2	2.2077		3.4730	1.4016	1.3982	2.4145	4.0125	2.0911	4.1786	2.0102	3.7236	2.0785	2.0555	2.6508	2.7196	3.3612
C3	1.4016	3.4730		4.5737	2.3499	3.0775	1.1006	5.0504	1.0925	5.3846	1.1018	4.5812	2.4917	3.4989	4.0351	2.8636
C4	3.4730	1.4016	4.5737		2.3499	3.0775	5.0504	1.1006	5.3846	1.0925	4.5812	1.1018	2.4917	3.4989	2.8636	4.0351
C5	1.3982	1.3982	2.3499	2.3499		1.5215	2.7150	2.7150	3.2585	3.2585	2.6245	2.6245	1.1103	2.1398	2.1731	2.1731
C6	2.4145	2.4145	3.0775	3.0775	1.5215		2.8735	2.8735	4.0114	4.0114	3.5430	3.5430	2.1731	1.0938	1.0949	1.0949
H7	2.0911	4.0125	1.1006	5.0504	2.7150	2.8735		5.3119	1.7785	5.9541	1.7854	5.1140	2.8843	3.2918	3.8298	2.2980
H8	4.0125	2.0911	5.0504	1.1006	2.7150	2.8735	5.3119		5.9541	1.7785	5.1140	1.7854	2.8843	3.2918	2.2980	3.8298
H9	2.0102	4.1786	1.0925	5.3846	3.2585	4.0114	1.7785	5.9541		6.0784	1.7839	5.4279	3.4921	4.2359	5.0256	3.8099
H10	4.1786	2.0102	5.3846	1.0925	3.2585	4.0114	5.9541	1.7785	6.0784		5.4279	1.7839	3.4921	4.2359	3.8099	5.0256
H11	2.0785	3.7236	1.1018	4.5812	2.6245	3.5430	1.7854	5.1140	1.7839	5.4279		4.3234	2.2772	4.2028	4.3166	3.3156
H12	3.7236	2.0785	4.5812	1.1018	2.6245	3.5430	5.1140	1.7854	5.4279	1.7839	4.3234		2.2772	4.2028	3.3156	4.3166
H13	2.0555	2.0555	2.4917	2.4917	1.1103	2.1731	2.8843	2.8843	3.4921	3.4921	2.2772	2.2772		3.0683	2.5248	2.5248
H14	2.6508	2.6508	3.4989	3.4989	2.1398	1.0938	3.2918	3.2918	4.2359	4.2359	4.2028	4.2028	3.0683		1.7815	1.7815
H15	3.3612	2.7196	4.0351	2.8636	2.1731	1.0949	3.8298	2.2980	5.0256	3.8099	4.3166	3.3156	2.5248	1.7815		1.7671
H16	2.7196	3.3612	2.8636	4.0351	2.1731	1.0949	2.2980	3.8298	3.8099	5.0256	3.3156	4.3166	2.5248	1.7815	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H7	112.824	O1	C3	H9	106.748
O1	C3	H11	111.691	O1	C5	O2	104.274
O1	C5	C6	111.506	O1	C5	H13	109.514
O2	C4	H8	112.824	O2	C4	H10	106.748
O2	C4	H12	111.691	O2	C5	C6	111.506
O2	C5	H13	109.514	C3	O1	C5	114.131
C4	O2	C5	114.131	C5	C6	H14	108.708
C5	C6	H15	111.275	C5	C6	H16	111.275
C6	C5	H13	110.351	H7	C3	H9	108.370
H7	C3	H11	108.319	H8	C4	H10	108.370
H8	C4	H12	108.319	H9	C3	H11	108.768
H10	C4	H12	108.768	H14	C6	H15	108.965
H14	C6	H16	108.965	H15	C6	H16	107.601

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

using model chemistry: PBE1PBE/6-31G*

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	-0.457
2	O	-0.457
3	C	-0.274
4	C	-0.274
5	C	0.356
6	C	-0.553
7	H	0.155
8	H	0.155
9	H	0.192
10	H	0.192
11	H	0.155
12	H	0.155
13	H	0.115
14	H	0.198
15	H	0.171
16	H	0.171

	x	y	z	Total
	0.872	2.199	0.000	2.366
CHELPG
AIM
ESP

	x	y	z
x	7.058	-0.087	0.000
y	-0.087	6.514	0.000
z	0.000	0.000	9.050

<r²>	197.754
(<r²>)^1/2	14.063

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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