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	hartrees
Energy at 0K	-60.563008
Energy at 298.15K	-60.574388
Nuclear repulsion energy	151.907913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	3019	49.78
2	A	3112	3016	22.38
3	A	3027	2934	68.83
4	A	3018	2925	94.42
5	A	2969	2878	89.92
6	A	2907	2818	62.02
7	A	1516	1470	3.71
8	A	1510	1464	2.85
9	A	1492	1446	11.47
10	A	1481	1436	2.97
11	A	1415	1372	48.51
12	A	1370	1329	21.44
13	A	1247	1209	20.99
14	A	1174	1138	11.97
15	A	1149	1114	41.35
16	A	1122	1088	1.21
17	A	1054	1022	55.86
18	A	834	808	7.06
19	A	523	507	7.70
20	A	432	419	12.00
21	A	251	243	2.81
22	A	178	172	1.54
23	A	55	53	4.45
24	A	3112	3017	33.85
25	A	3088	2994	55.00
26	A	3018	2926	18.97
27	A	2966	2875	72.41
28	A	1516	1470	9.70
29	A	1500	1454	0.01
30	A	1494	1448	4.10
31	A	1482	1436	0.00
32	A	1398	1355	60.32
33	A	1205	1168	76.53
34	A	1171	1135	1.33
35	A	1139	1104	331.96
36	A	1070	1038	68.03
37	A	899	871	13.65
38	A	458	444	1.84
39	A	341	331	1.56
40	A	223	216	0.08
41	A	201	195	0.05
42	A	21	21	0.13

Atom	x (Å)	y (Å)	z (Å)
O1	-0.495	-0.506	1.124
O2	-0.495	-0.506	-1.124
C3	-0.495	0.298	2.302
C4	-0.495	0.298	-2.302
C5	0.117	0.113	0.000
C6	1.639	-0.111	0.000
H7	0.522	0.492	2.681
H8	0.522	0.492	-2.681
H9	-1.050	-0.260	3.063
H10	-1.050	-0.260	-3.063
H11	-0.998	1.266	2.131
H12	-0.998	1.266	-2.131
H13	-0.122	1.197	0.000
H14	1.840	-1.189	0.000
H15	2.106	0.337	-0.886
H16	2.106	0.337	0.886

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.2486	1.4262	3.5197	1.4214	2.4444	2.1104	4.0636	2.0313	4.2309	2.0983	3.7398	2.0742	2.6800	3.3939	2.7444
O2	2.2486		3.5197	1.4262	1.4214	2.4444	4.0636	2.1104	4.2309	2.0313	3.7398	2.0983	2.0742	2.6800	2.7444	3.3939
C3	1.4262	3.5197		4.6048	2.3895	3.1662	1.1024	5.0902	1.0946	5.4227	1.1035	4.5654	2.4997	3.6005	4.1152	2.9616
C4	3.5197	1.4262	4.6048		2.3895	3.1662	5.0902	1.1024	5.4227	1.0946	4.5654	1.1035	2.4997	3.6005	2.9616	4.1152
C5	1.4214	1.4214	2.3895	2.3895		1.5392	2.7383	2.7383	3.2986	3.2986	2.6668	2.6668	1.1102	2.1594	2.1894	2.1894
C6	2.4444	2.4444	3.1662	3.1662	1.5392		2.9670	2.9670	4.0787	4.0787	3.6594	3.6594	2.1939	1.0956	1.0976	1.0976
H7	2.1104	4.0636	1.1024	5.0902	2.7383	2.9670		5.3629	1.7838	6.0028	1.7918	5.1055	2.8463	3.4280	3.9068	2.3990
H8	4.0636	2.1104	5.0902	1.1024	2.7383	2.9670	5.3629		6.0028	1.7838	5.1055	1.7918	2.8463	3.4280	2.3990	3.9068
H9	2.0313	4.2309	1.0946	5.4227	3.2986	4.0787	1.7838	6.0028		6.1257	1.7887	5.4136	3.5166	4.3120	5.0905	3.8798
H10	4.2309	2.0313	5.4227	1.0946	3.2986	4.0787	6.0028	1.7838	6.1257		5.4136	1.7887	3.5166	4.3120	3.8798	5.0905
H11	2.0983	3.7398	1.1035	4.5654	2.6668	3.6594	1.7918	5.1055	1.7887	5.4136		4.2619	2.3050	4.3145	4.4270	3.4702
H12	3.7398	2.0983	4.5654	1.1035	2.6668	3.6594	5.1055	1.7918	5.4136	1.7887	4.2619		2.3050	4.3145	3.4702	4.4270
H13	2.0742	2.0742	2.4997	2.4997	1.1102	2.1939	2.8463	2.8463	3.5166	3.5166	2.3050	2.3050		3.0884	2.5469	2.5469
H14	2.6800	2.6800	3.6005	3.6005	2.1594	1.0956	3.4280	3.4280	4.3120	4.3120	4.3145	4.3145	3.0884		1.7846	1.7846
H15	3.3939	2.7444	4.1152	2.9616	2.1894	1.0976	3.9068	2.3990	5.0905	3.8798	4.4270	3.4702	2.5469	1.7846		1.7729
H16	2.7444	3.3939	2.9616	4.1152	2.1894	1.0976	2.3990	3.9068	3.8798	5.0905	3.4702	4.4270	2.5469	1.7846	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H7	112.522	O1	C3	H9	106.634
O1	C3	H11	111.451	O1	C5	O2	104.559
O1	C5	C6	111.248	O1	C5	H13	109.421
O2	C4	H8	112.522	O2	C4	H10	106.634
O2	C4	H12	111.451	O2	C5	C6	111.248
O2	C5	H13	109.421	C3	O1	C5	114.096
C4	O2	C5	114.096	C5	C6	H14	108.912
C5	C6	H15	111.160	C5	C6	H16	111.160
C6	C5	H13	110.757	H7	C3	H9	108.567
H7	C3	H11	108.638	H8	C4	H10	108.567
H8	C4	H12	108.638	H9	C3	H11	108.925
H10	C4	H12	108.925	H14	C6	H15	108.913
H14	C6	H16	108.913	H15	C6	H16	107.729

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

using model chemistry: B3LYP/CEP-121G*

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	-0.256
2	O	-0.256
3	C	-0.343
4	C	-0.343
5	C	0.263
6	C	-0.584
7	H	0.141
8	H	0.141
9	H	0.188
10	H	0.188
11	H	0.145
12	H	0.145
13	H	0.084
14	H	0.179
15	H	0.155
16	H	0.155

	x	y	z	Total
	0.996	2.346	0.000	2.549
CHELPG
AIM
ESP

	x	y	z
x	8.079	-0.183	0.000
y	-0.183	7.480	0.000
z	0.000	0.000	10.029

<r²>	168.086
(<r²>)^1/2	12.965

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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