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	hartrees
Energy at 0K	-307.170146
Energy at 298.15K	-307.181648
Nuclear repulsion energy	261.915257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3043	14.11
2	A	3137	3027	26.94
3	A	3069	2961	14.47
4	A	3040	2933	105.57
5	A	2999	2893	52.37
6	A	2920	2818	60.64
7	A	1580	1524	2.44
8	A	1566	1511	5.15
9	A	1550	1496	15.18
10	A	1509	1456	1.25
11	A	1454	1403	22.20
12	A	1404	1355	30.91
13	A	1224	1181	5.20
14	A	1165	1125	5.12
15	A	1144	1103	26.31
16	A	1106	1067	22.14
17	A	1008	973	35.70
18	A	832	803	9.10
19	A	511	493	8.13
20	A	419	404	13.40
21	A	237	228	3.49
22	A	186	179	1.12
23	A	74	71	6.55
24	A	3137	3027	16.37
25	A	3126	3016	33.38
26	A	3039	2932	16.05
27	A	2997	2892	46.06
28	A	1580	1524	17.67
29	A	1554	1499	0.00
30	A	1551	1497	0.32
31	A	1513	1459	0.26
32	A	1390	1341	74.05
33	A	1183	1142	44.78
34	A	1163	1122	24.75
35	A	1153	1113	154.12
36	A	1045	1008	155.16
37	A	887	856	5.36
38	A	452	436	2.85
39	A	325	314	1.97
40	A	241	233	0.20
41	A	204	196	0.01
42	A	74	71	0.13

Atom	x (Å)	y (Å)	z (Å)
O1	-0.466	-0.538	1.134
O2	-0.466	-0.538	-1.134
C3	-0.466	0.258	2.353
C4	-0.466	0.258	-2.353
C5	0.086	0.162	0.000
C6	1.614	0.080	0.000
H7	0.548	0.477	2.718
H8	0.548	0.477	-2.718
H9	-0.988	-0.344	3.099
H10	-0.988	-0.344	-3.099
H11	-1.000	1.211	2.218
H12	-1.000	1.211	-2.218
H13	-0.246	1.218	0.000
H14	1.894	-0.976	0.000
H15	2.032	0.566	-0.887
H16	2.032	0.566	0.887

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.2681	1.4555	3.5763	1.4425	2.4484	2.1366	4.1102	2.0421	4.2692	2.1259	3.8187	2.1018	2.6545	3.3977	2.7421
O2	2.2681		3.5763	1.4555	1.4425	2.4484	4.1102	2.1366	4.2692	2.0421	3.8187	2.1259	2.1018	2.6545	2.7421	3.3977
C3	1.4555	3.5763		4.7051	2.4183	3.1452	1.0990	5.1753	1.0915	5.5091	1.1005	4.6997	2.5503	3.5532	4.1026	2.9123
C4	3.5763	1.4555	4.7051		2.4183	3.1452	5.1753	1.0990	5.5091	1.0915	4.6997	1.1005	2.5503	3.5532	2.9123	4.1026
C5	1.4425	1.4425	2.4183	2.4183		1.5303	2.7746	2.7746	3.3183	3.3183	2.6835	2.6835	1.1068	2.1362	2.1766	2.1766
C6	2.4484	2.4484	3.1452	3.1452	1.5303		2.9466	2.9466	4.0686	4.0686	3.6104	3.6104	2.1808	1.0924	1.0944	1.0944
H7	2.1366	4.1102	1.0990	5.1753	2.7746	2.9466		5.4357	1.7822	6.0714	1.7841	5.2250	2.9267	3.3631	3.9000	2.3587
H8	4.1102	2.1366	5.1753	1.0990	2.7746	2.9466	5.4357		6.0714	1.7822	5.2250	1.7841	2.9267	3.3631	2.3587	3.9000
H9	2.0421	4.2692	1.0915	5.5091	3.3183	4.0686	1.7822	6.0714		6.1972	1.7861	5.5395	3.5482	4.2788	5.0830	3.8522
H10	4.2692	2.0421	5.5091	1.0915	3.3183	4.0686	6.0714	1.7822	6.1972		5.5395	1.7861	3.5482	4.2788	3.8522	5.0830
H11	2.1259	3.8187	1.1005	4.6997	2.6835	3.6104	1.7841	5.2250	1.7861	5.5395		4.4368	2.3431	4.2519	4.3884	3.3740
H12	3.8187	2.1259	4.6997	1.1005	2.6835	3.6104	5.2250	1.7841	5.5395	1.7861	4.4368		2.3431	4.2519	3.3740	4.3884
H13	2.1018	2.1018	2.5503	2.5503	1.1068	2.1808	2.9267	2.9267	3.5482	3.5482	2.3431	2.3431		3.0648	2.5307	2.5307
H14	2.6545	2.6545	3.5532	3.5532	2.1362	1.0924	3.3631	3.3631	4.2788	4.2788	4.2519	4.2519	3.0648		1.7840	1.7840
H15	3.3977	2.7421	4.1026	2.9123	2.1766	1.0944	3.9000	2.3587	5.0830	3.8522	4.3884	3.3740	2.5307	1.7840		1.7746
H16	2.7421	3.3977	2.9123	4.1026	2.1766	1.0944	2.3587	3.9000	3.8522	5.0830	3.3740	4.3884	2.5307	1.7840	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H7	112.782	O1	C3	H9	105.708
O1	C3	H11	111.799	O1	C5	O2	103.656
O1	C5	C6	110.857	O1	C5	H13	110.371
O2	C4	H8	112.782	O2	C4	H10	105.708
O2	C4	H12	111.799	O2	C5	C6	110.857
O2	C5	H13	110.371	C3	O1	C5	113.120
C4	O2	C5	113.120	C5	C6	H14	107.906
C5	C6	H15	110.954	C5	C6	H16	110.954
C6	C5	H13	110.544	H7	C3	H9	108.894
H7	C3	H11	108.415	H8	C4	H10	108.894
H8	C4	H12	108.415	H9	C3	H11	109.141
H10	C4	H12	109.141	H14	C6	H15	109.330
H14	C6	H16	109.330	H15	C6	H16	108.343

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

using model chemistry: B3LYP/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	-0.482	-0.415
2	O	-0.482	-0.415
3	C	-0.325	-0.060
4	C	-0.325	-0.060
5	C	0.316	0.596
6	C	-0.586	-0.503
7	H	0.178	0.061
8	H	0.178	0.061
9	H	0.213	0.116
10	H	0.213	0.116
11	H	0.176	0.053
12	H	0.176	0.053
13	H	0.153	-0.006
14	H	0.222	0.162
15	H	0.186	0.120
16	H	0.186	0.120

	x	y	z	Total
	0.985	2.640	0.000	2.818
CHELPG
AIM
ESP	1.006	2.641	0.000	2.826

	x	y	z
x	6.494	-0.068	0.000
y	-0.068	6.044	0.000
z	0.000	0.000	9.111

<r²>	205.611
(<r²>)^1/2	14.339

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

using model chemistry: B3LYP/3-21G

States and conformations

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