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	hartrees
Energy at 0K	-305.887607
Energy at 298.15K	-305.899203
HF Energy	-305.280855
Nuclear repulsion energy	260.833821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3052	11.83
2	A	3183	3038	26.84
3	A	3105	2964	47.45
4	A	3098	2957	55.62
5	A	3047	2909	39.72
6	A	2963	2828	62.55
7	A	1618	1544	0.56
8	A	1603	1530	5.13
9	A	1589	1517	11.49
10	A	1540	1470	0.70
11	A	1482	1414	17.07
12	A	1440	1375	34.60
13	A	1243	1186	3.86
14	A	1192	1138	5.41
15	A	1166	1113	22.56
16	A	1108	1058	23.59
17	A	1008	962	27.20
18	A	833	795	9.41
19	A	511	488	9.01
20	A	421	402	13.45
21	A	241	230	3.52
22	A	192	183	1.29
23	A	78	74	6.66
24	A	3183	3038	13.02
25	A	3173	3029	29.24
26	A	3099	2958	13.22
27	A	3046	2908	31.85
28	A	1618	1545	13.86
29	A	1593	1520	0.00
30	A	1589	1516	0.00
31	A	1544	1473	0.20
32	A	1426	1362	85.34
33	A	1206	1151	70.19
34	A	1189	1135	5.60
35	A	1178	1125	99.44
36	A	1051	1003	144.50
37	A	890	849	2.20
38	A	456	436	2.26
39	A	332	317	1.85
40	A	246	235	0.20
41	A	213	204	0.02
42	A	80	76	0.18

Atom	x (Å)	y (Å)	z (Å)
O1	-0.464	-0.555	1.140
O2	-0.464	-0.555	-1.140
C3	-0.464	0.263	2.362
C4	-0.464	0.263	-2.362
C5	0.081	0.161	0.000
C6	1.614	0.099	0.000
H7	0.550	0.495	2.714
H8	0.550	0.495	-2.714
H9	-0.977	-0.338	3.114
H10	-0.977	-0.338	-3.114
H11	-1.007	1.207	2.215
H12	-1.007	1.207	-2.215
H13	-0.270	1.211	0.000
H14	1.899	-0.955	0.000
H15	2.024	0.589	-0.888
H16	2.024	0.589	0.888

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.2806	1.4709	3.5971	1.4528	2.4589	2.1462	4.1215	2.0505	4.2903	2.1343	3.8284	2.1110	2.6535	3.4077	2.7497
O2	2.2806		3.5971	1.4709	1.4528	2.4589	4.1215	2.1462	4.2903	2.0505	3.8284	2.1343	2.1110	2.6535	2.7497	3.4077
C3	1.4709	3.5971		4.7248	2.4266	3.1505	1.0972	5.1820	1.0907	5.5329	1.0991	4.7048	2.5526	3.5563	4.1062	2.9099
C4	3.5971	1.4709	4.7248		2.4266	3.1505	5.1820	1.0972	5.5329	1.0907	4.7048	1.0991	2.5526	3.5563	2.9099	4.1062
C5	1.4528	1.4528	2.4266	2.4266		1.5343	2.7745	2.7745	3.3262	3.3262	2.6800	2.6800	1.1065	2.1331	2.1785	2.1785
C6	2.4589	2.4589	3.1505	3.1505	1.5343		2.9423	2.9423	4.0743	4.0743	3.6061	3.6061	2.1876	1.0921	1.0939	1.0939
H7	2.1462	4.1215	1.0972	5.1820	2.7745	2.9423		5.4286	1.7841	6.0818	1.7836	5.2178	2.9244	3.3600	3.8937	2.3490
H8	4.1215	2.1462	5.1820	1.0972	2.7745	2.9423	5.4286		6.0818	1.7841	5.2178	1.7836	2.9244	3.3600	2.3490	3.8937
H9	2.0505	4.2903	1.0907	5.5329	3.3262	4.0743	1.7841	6.0818		6.2272	1.7882	5.5479	3.5488	4.2831	5.0872	3.8494
H10	4.2903	2.0505	5.5329	1.0907	3.3262	4.0743	6.0818	1.7841	6.2272		5.5479	1.7882	3.5488	4.2831	3.8494	5.0872
H11	2.1343	3.8284	1.0991	4.7048	2.6800	3.6061	1.7836	5.2178	1.7882	5.5479		4.4291	2.3341	4.2456	4.3815	3.3660
H12	3.8284	2.1343	4.7048	1.0991	2.6800	3.6061	5.2178	1.7836	5.5479	1.7882	4.4291		2.3341	4.2456	3.3660	4.3815
H13	2.1110	2.1110	2.5526	2.5526	1.1065	2.1876	2.9244	2.9244	3.5488	3.5488	2.3341	2.3341		3.0650	2.5372	2.5372
H14	2.6535	2.6535	3.5563	3.5563	2.1331	1.0921	3.3600	3.3600	4.2831	4.2831	4.2456	4.2456	3.0650		1.7857	1.7857
H15	3.4077	2.7497	4.1062	2.9099	2.1785	1.0939	3.8937	2.3490	5.0872	3.8494	4.3815	3.3660	2.5372	1.7857		1.7763
H16	2.7497	3.4077	2.9099	4.1062	2.1785	1.0939	2.3490	3.8937	3.8494	5.0872	3.3660	4.3815	2.5372	1.7857	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H7	112.565	O1	C3	H9	105.379
O1	C3	H11	111.475	O1	C5	O2	103.420
O1	C5	C6	110.775	O1	C5	H13	110.411
O2	C4	H8	112.565	O2	C4	H10	105.379
O2	C4	H12	111.475	O2	C5	C6	110.775
O2	C5	H13	110.411	C3	O1	C5	112.184
C4	O2	C5	112.184	C5	C6	H14	107.429
C5	C6	H15	110.863	C5	C6	H16	110.863
C6	C5	H13	110.828	H7	C3	H9	109.260
H7	C3	H11	108.599	H8	C4	H10	109.260
H8	C4	H12	108.599	H9	C3	H11	109.486
H10	C4	H12	109.486	H14	C6	H15	109.549
H14	C6	H16	109.549	H15	C6	H16	108.572

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

using model chemistry: MP2/3-21G

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	ESP
1	O	-0.498	-0.433
2	O	-0.498	-0.433
3	C	-0.287	-0.019
4	C	-0.287	-0.019
5	C	0.347	0.597
6	C	-0.579	-0.495
7	H	0.167	0.054
8	H	0.167	0.054
9	H	0.206	0.106
10	H	0.206	0.106
11	H	0.166	0.044
12	H	0.166	0.044
13	H	0.145	-0.004
14	H	0.219	0.160
15	H	0.181	0.117
16	H	0.181	0.117

	x	y	z	Total
	0.993	2.816	0.000	2.986
CHELPG
AIM
ESP	1.014	2.820	0.000	2.997

	x	y	z
x	6.284	-0.032	0.000
y	-0.032	5.965	0.000
z	0.000	0.000	8.782

<r²>	206.923
(<r²>)^1/2	14.385

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

using model chemistry: MP2/3-21G

States and conformations

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