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	hartrees
Energy at 0K	-308.745488
Energy at 298.15K	-308.757038
Nuclear repulsion energy	266.715839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3027	17.83
2	A	3153	3016	29.33
3	A	3070	2937	22.30
4	A	3053	2921	103.18
5	A	3002	2872	61.85
6	A	2918	2792	68.03
7	A	1537	1471	3.13
8	A	1530	1464	2.33
9	A	1509	1443	12.98
10	A	1497	1432	3.07
11	A	1432	1370	55.91
12	A	1392	1332	12.24
13	A	1274	1218	22.74
14	A	1198	1146	32.57
15	A	1188	1136	4.95
16	A	1144	1094	8.85
17	A	1089	1041	52.79
18	A	857	820	6.64
19	A	538	515	6.83
20	A	448	428	11.34
21	A	254	243	2.66
22	A	182	174	1.72
23	A	61	59	4.23
24	A	3153	3016	22.51
25	A	3142	3006	35.10
26	A	3052	2920	16.64
27	A	3000	2870	66.29
28	A	1538	1471	9.84
29	A	1518	1452	0.30
30	A	1511	1445	4.99
31	A	1498	1433	0.21
32	A	1409	1348	72.35
33	A	1226	1173	173.91
34	A	1190	1138	22.54
35	A	1182	1131	236.95
36	A	1103	1056	18.34
37	A	930	889	7.41
38	A	468	448	2.17
39	A	347	332	1.17
40	A	242	232	0.05
41	A	206	197	0.03
42	A	47	45	0.07

Atom	x (Å)	y (Å)	z (Å)
O1	-0.470	-0.503	1.108
O2	-0.470	-0.503	-1.108
C3	-0.470	0.263	2.287
C4	-0.470	0.263	-2.287
C5	0.097	0.144	0.000
C6	1.616	0.020	0.000
H7	0.544	0.464	2.665
H8	0.544	0.464	-2.665
H9	-1.009	-0.319	3.039
H10	-1.009	-0.319	-3.039
H11	-0.986	1.227	2.147
H12	-0.986	1.227	-2.147
H13	-0.204	1.212	0.000
H14	1.885	-1.041	0.000
H15	2.054	0.497	-0.884
H16	2.054	0.497	0.884

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.2162	1.4058	3.4804	1.4028	2.4198	2.0951	4.0254	2.0130	4.1859	2.0827	3.7223	2.0590	2.6577	3.3670	2.7238
O2	2.2162		3.4804	1.4058	1.4028	2.4198	4.0254	2.0951	4.1859	2.0130	3.7223	2.0827	2.0590	2.6577	2.7238	3.3670
C3	1.4058	3.4804		4.5740	2.3594	3.1055	1.1010	5.0593	1.0929	5.3846	1.1022	4.5671	2.4904	3.5321	4.0594	2.8970
C4	3.4804	1.4058	4.5740		2.3594	3.1055	5.0593	1.1010	5.3846	1.0929	4.5671	1.1022	2.4904	3.5321	2.8970	4.0594
C5	1.4028	1.4028	2.3594	2.3594		1.5242	2.7216	2.7216	3.2670	3.2670	2.6378	2.6378	1.1099	2.1442	2.1755	2.1755
C6	2.4198	2.4198	3.1055	3.1055	1.5242		2.9074	2.9074	4.0304	4.0304	3.5835	3.5835	2.1758	1.0940	1.0954	1.0954
H7	2.0951	4.0254	1.1010	5.0593	2.7216	2.9074		5.3310	1.7792	5.9637	1.7862	5.1073	2.8675	3.3419	3.8572	2.3354
H8	4.0254	2.0951	5.0593	1.1010	2.7216	2.9074	5.3310		5.9637	1.7792	5.1073	1.7862	2.8675	3.3419	2.3354	3.8572
H9	2.0130	4.1859	1.0929	5.3846	3.2670	4.0304	1.7792	5.9637		6.0777	1.7846	5.4116	3.4967	4.2581	5.0433	3.8328
H10	4.1859	2.0130	5.3846	1.0929	3.2670	4.0304	5.9637	1.7792	6.0777		5.4116	1.7846	3.4967	4.2581	3.8328	5.0433
H11	2.0827	3.7223	1.1022	4.5671	2.6378	3.5835	1.7862	5.1073	1.7846	5.4116		4.2946	2.2854	4.2420	4.3544	3.3717
H12	3.7223	2.0827	4.5671	1.1022	2.6378	3.5835	5.1073	1.7862	5.4116	1.7846	4.2946		2.2854	4.2420	3.3717	4.3544
H13	2.0590	2.0590	2.4904	2.4904	1.1099	2.1758	2.8675	2.8675	3.4967	3.4967	2.2854	2.2854		3.0719	2.5274	2.5274
H14	2.6577	2.6577	3.5321	3.5321	2.1442	1.0940	3.3419	3.3419	4.2581	4.2581	4.2420	4.2420	3.0719		1.7815	1.7815
H15	3.3670	2.7238	4.0594	2.8970	2.1755	1.0954	3.8572	2.3354	5.0433	3.8328	4.3544	3.3717	2.5274	1.7815		1.7678
H16	2.7238	3.3670	2.8970	4.0594	2.1755	1.0954	2.3354	3.8572	3.8328	5.0433	3.3717	4.3544	2.5274	1.7815	1.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H7	112.828	O1	C3	H9	106.676
O1	C3	H11	111.722	O1	C5	O2	104.354
O1	C5	C6	111.458	O1	C5	H13	109.501
O2	C4	H8	112.828	O2	C4	H10	106.676
O2	C4	H12	111.722	O2	C5	C6	111.458
O2	C5	H13	109.501	C3	O1	C5	114.294
C4	O2	C5	114.294	C5	C6	H14	108.856
C5	C6	H15	111.243	C5	C6	H16	111.243
C6	C5	H13	110.395	H7	C3	H9	108.380
H7	C3	H11	108.337	H8	C4	H10	108.380
H8	C4	H12	108.337	H9	C3	H11	108.777
H10	C4	H12	108.777	H14	C6	H15	108.924
H14	C6	H16	108.924	H15	C6	H16	107.597

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	O	-0.454	-0.377
2	O	-0.454	-0.377
3	C	-0.264	-0.061
4	C	-0.264	-0.061
5	C	0.357	0.571
6	C	-0.539	-0.543
7	H	0.152	0.053
8	H	0.152	0.053
9	H	0.187	0.112
10	H	0.187	0.112
11	H	0.152	0.044
12	H	0.152	0.044
13	H	0.111	-0.001
14	H	0.194	0.170
15	H	0.166	0.131
16	H	0.166	0.131

	x	y	z	Total
	0.914	2.186	0.000	2.370
CHELPG
AIM
ESP	0.924	2.194	0.000	2.381

<r²>	198.783
(<r²>)^1/2	14.099

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

using model chemistry: B3PW91/6-31G*

States and conformations

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