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	hartrees
Energy at 0K	-306.783525
Energy at 298.15K	-306.794944
Nuclear repulsion energy	261.056412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3093	3065	11.76
2	A	3068	3040	24.76
3	A	2997	2969	12.86
4	A	2955	2929	113.54
5	A	2912	2886	52.76
6	A	2814	2789	69.01
7	A	1532	1518	3.38
8	A	1519	1505	5.72
9	A	1498	1484	17.45
10	A	1457	1444	1.79
11	A	1398	1385	27.61
12	A	1350	1338	25.21
13	A	1182	1171	3.35
14	A	1128	1118	3.43
15	A	1107	1097	27.23
16	A	1074	1064	20.58
17	A	985	977	32.18
18	A	811	803	7.44
19	A	496	492	7.21
20	A	409	405	12.31
21	A	232	230	2.98
22	A	195	193	1.02
23	A	78	77	5.62
24	A	3068	3040	12.46
25	A	3062	3034	33.30
26	A	2954	2927	15.83
27	A	2911	2884	57.39
28	A	1532	1518	20.58
29	A	1502	1488	0.00
30	A	1499	1486	0.47
31	A	1461	1447	0.88
32	A	1328	1316	66.29
33	A	1141	1131	19.76
34	A	1124	1114	13.09
35	A	1109	1099	182.57
36	A	1010	1001	140.08
37	A	864	856	7.53
38	A	443	439	3.42
39	A	317	315	1.79
40	A	234	232	0.18
41	A	215	213	0.00
42	A	78	77	0.07

Atom	x (Å)	y (Å)	z (Å)
O1	-0.454	-0.576	1.136
O2	-0.454	-0.576	-1.136
C3	-0.454	0.235	2.353
C4	-0.454	0.235	-2.353
C5	0.061	0.168	0.000
C6	1.595	0.179	0.000
H7	0.567	0.502	2.697
H8	0.567	0.502	-2.697
H9	-0.936	-0.387	3.123
H10	-0.936	-0.387	-3.123
H11	-1.034	1.174	2.227
H12	-1.034	1.174	-2.227
H13	-0.340	1.214	0.000
H14	1.938	-0.867	0.000
H15	1.986	0.694	-0.894
H16	1.986	0.694	0.894

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.2727	1.4628	3.5828	1.4529	2.4612	2.1543	4.1111	2.0527	4.2903	2.1427	3.8359	2.1232	2.6638	3.4189	2.7612
O2	2.2727		3.5828	1.4628	1.4529	2.4612	4.1111	2.1543	4.2903	2.0527	3.8359	2.1427	2.1232	2.6638	2.7612	3.4189
C3	1.4628	3.5828		4.7067	2.4099	3.1204	1.1095	5.1595	1.1007	5.5322	1.1110	4.7116	2.5511	3.5318	4.0877	2.8797
C4	3.5828	1.4628	4.7067		2.4099	3.1204	5.1595	1.1095	5.5322	1.1007	4.7116	1.1110	2.5511	3.5318	2.8797	4.0877
C5	1.4529	1.4529	2.4099	2.4099		1.5336	2.7644	2.7644	3.3246	3.3246	2.6779	2.6779	1.1195	2.1437	2.1866	2.1866
C6	2.4612	2.4612	3.1204	3.1204	1.5336		2.9045	2.9045	4.0591	4.0591	3.5862	3.5862	2.1940	1.1012	1.1034	1.1034
H7	2.1543	4.1111	1.1095	5.1595	2.7644	2.9045		5.3944	1.7974	6.0761	1.7987	5.2214	2.9331	3.3213	3.8664	2.3027
H8	4.1111	2.1543	5.1595	1.1095	2.7644	2.9045	5.3944		6.0761	1.7974	5.2214	1.7987	2.9331	3.3213	2.3027	3.8664
H9	2.0527	4.2903	1.1007	5.5322	3.3246	4.0591	1.7974	6.0761		6.2450	1.8023	5.5736	3.5591	4.2711	5.0835	3.8306
H10	4.2903	2.0527	5.5322	1.1007	3.3246	4.0591	6.0761	1.7974	6.2450		5.5736	1.8023	3.5591	4.2711	3.8306	5.0835
H11	2.1427	3.8359	1.1110	4.7116	2.6779	3.5862	1.7987	5.2214	1.8023	5.5736		4.4542	2.3331	4.2380	4.3698	3.3362
H12	3.8359	2.1427	4.7116	1.1110	2.6779	3.5862	5.2214	1.7987	5.5736	1.8023	4.4542		2.3331	4.2380	3.3362	4.3698
H13	2.1232	2.1232	2.5511	2.5511	1.1195	2.1940	2.9331	2.9331	3.5591	3.5591	2.3331	2.3331		3.0854	2.5459	2.5459
H14	2.6638	2.6638	3.5318	3.5318	2.1437	1.1012	3.3213	3.3213	4.2711	4.2711	4.2380	4.2380	3.0854		1.7995	1.7995
H15	3.4189	2.7612	4.0877	2.8797	2.1866	1.1034	3.8664	2.3027	5.0835	3.8306	4.3698	3.3362	2.5459	1.7995		1.7883
H16	2.7612	3.4189	2.8797	4.0877	2.1866	1.1034	2.3027	3.8664	3.8306	5.0835	3.3362	4.3698	2.5459	1.7995	1.7883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H7	113.041	O1	C3	H9	105.531
O1	C3	H11	111.985	O1	C5	O2	102.907
O1	C5	C6	110.967	O1	C5	H13	110.584
O2	C4	H8	113.041	O2	C4	H10	105.531
O2	C4	H12	111.985	O2	C5	C6	110.967
O2	C5	H13	110.584	C3	O1	C5	111.485
C4	O2	C5	111.485	C5	C6	H14	107.770
C5	C6	H15	110.980	C5	C6	H16	110.980
C6	C5	H13	110.606	H7	C3	H9	108.827
H7	C3	H11	108.200	H8	C4	H10	108.827
H8	C4	H12	108.200	H9	C3	H11	109.148
H10	C4	H12	109.148	H14	C6	H15	109.419
H14	C6	H16	109.419	H15	C6	H16	108.255

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

using model chemistry: PBEPBE/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
1	O	-0.430
2	O	-0.430
3	C	-0.388
4	C	-0.388
5	C	0.244
6	C	-0.625
7	H	0.190
8	H	0.190
9	H	0.227
10	H	0.227
11	H	0.189
12	H	0.189
13	H	0.166
14	H	0.235
15	H	0.201
16	H	0.201

	x	y	z	Total
	0.864	2.498	0.000	2.643
CHELPG
AIM
ESP

	x	y	z
x	6.748	-0.038	0.000
y	-0.038	6.242	0.000
z	0.000	0.000	9.581

<r²>	205.882
(<r²>)^1/2	14.349

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

using model chemistry: PBEPBE/3-21G

States and conformations

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