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	hartrees
Energy at 0K	-307.028402
Energy at 298.15K	-307.039743
Nuclear repulsion energy	246.195151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3045	3029	0.00
2	A_g	2918	2902	0.00
3	A_g	2898	2882	0.00
4	A_g	1553	1544	0.00
5	A_g	1533	1525	0.00
6	A_g	1469	1461	0.00
7	A_g	1393	1385	0.00
8	A_g	1172	1166	0.00
9	A_g	1038	1033	0.00
10	A_g	1019	1013	0.00
11	A_g	904	899	0.00
12	A_g	365	363	0.00
13	A_g	310	308	0.00
14	A_u	2965	2949	127.35
15	A_u	2931	2915	150.59
16	A_u	1507	1499	11.62
17	A_u	1177	1171	4.90
18	A_u	1121	1115	0.19
19	A_u	863	858	0.00
20	A_u	237	236	8.45
21	A_u	92	92	11.74
22	A_u	61	60	2.09
23	B_g	2934	2918	0.00
24	B_g	2931	2915	0.00
25	B_g	1507	1499	0.00
26	B_g	1293	1285	0.00
27	B_g	1141	1135	0.00
28	B_g	1102	1096	0.00
29	B_g	229	228	0.00
30	B_g	119	118	0.00
31	B_u	3045	3028	61.47
32	B_u	2924	2908	95.62
33	B_u	2898	2882	111.69
34	B_u	1562	1554	1.47
35	B_u	1538	1529	27.00
36	B_u	1465	1457	11.39
37	B_u	1333	1326	28.85
38	B_u	1148	1142	19.85
39	B_u	1048	1042	244.99
40	B_u	852	847	30.71
41	B_u	470	468	5.98
42	B_u	125	125	5.15

Atom	x (Å)	y (Å)	z (Å)
O1	1.420	1.159	0.000
O2	-1.420	-1.159	0.000
C3	-1.570	-2.623	0.000
C4	1.570	2.623	0.000
C5	0.000	0.769	0.000
C6	0.000	-0.769	0.000
H7	2.653	2.813	0.000
H8	-2.653	-2.813	0.000
H9	-1.117	-3.091	0.898
H10	-1.117	-3.091	-0.898
H11	1.117	3.091	0.898
H12	1.117	3.091	-0.898
H13	-0.533	1.138	0.898
H14	-0.533	1.138	-0.898
H15	0.533	-1.138	0.898
H16	0.533	-1.138	-0.898

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		3.6660	4.8213	1.4714	1.4724	2.3946	2.0631	5.6894	5.0304	5.0304	2.1513	2.1513	2.1495	2.1495	2.6211	2.6211
O2	3.6660		1.4714	4.8213	2.3946	1.4724	5.6894	2.0631	2.1513	2.1513	5.0304	5.0304	2.6211	2.6211	2.1495	2.1495
C3	4.8213	1.4714		6.1139	3.7377	2.4295	6.8838	1.0998	1.1093	1.1093	6.3775	6.3775	4.0033	4.0033	2.7266	2.7266
C4	1.4714	4.8213	6.1139		2.4295	3.7377	1.0998	6.8838	6.3775	6.3775	1.1093	1.1093	2.7266	2.7266	4.0033	4.0033
C5	1.4724	2.3946	3.7377	2.4295		1.5379	3.3493	4.4577	4.1171	4.1171	2.7285	2.7285	1.1076	1.1076	2.1741	2.1741
C6	2.3946	1.4724	2.4295	3.7377	1.5379		4.4577	3.3493	2.7285	2.7285	4.1171	4.1171	2.1741	2.1741	1.1076	1.1076
H7	2.0631	5.6894	6.8838	1.0998	3.3493	4.4577		7.7339	7.0623	7.0623	1.8008	1.8008	3.7101	3.7101	4.5730	4.5730
H8	5.6894	2.0631	1.0998	6.8838	4.4577	3.3493	7.7339		1.8008	1.8008	7.0623	7.0623	4.5730	4.5730	3.7101	3.7101
H9	5.0304	2.1513	1.1093	6.3775	4.1171	2.7285	7.0623	1.8008		1.7967	6.5725	6.8137	4.2686	4.6312	2.5566	3.1246
H10	5.0304	2.1513	1.1093	6.3775	4.1171	2.7285	7.0623	1.8008	1.7967		6.8137	6.5725	4.6312	4.2686	3.1246	2.5566
H11	2.1513	5.0304	6.3775	1.1093	2.7285	4.1171	1.8008	7.0623	6.5725	6.8137		1.7967	2.5566	3.1246	4.2686	4.6312
H12	2.1513	5.0304	6.3775	1.1093	2.7285	4.1171	1.8008	7.0623	6.8137	6.5725	1.7967		3.1246	2.5566	4.6312	4.2686
H13	2.1495	2.6211	4.0033	2.7266	1.1076	2.1741	3.7101	4.5730	4.2686	4.6312	2.5566	3.1246		1.7960	2.5132	3.0889
H14	2.1495	2.6211	4.0033	2.7266	1.1076	2.1741	3.7101	4.5730	4.6312	4.2686	3.1246	2.5566	1.7960		3.0889	2.5132
H15	2.6211	2.1495	2.7266	4.0033	2.1741	1.1076	4.5730	3.7101	2.5566	3.1246	4.2686	4.6312	2.5132	3.0889		1.7960
H16	2.6211	2.1495	2.7266	4.0033	2.1741	1.1076	4.5730	3.7101	3.1246	2.5566	4.6312	4.2686	3.0889	2.5132	1.7960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H7	105.811	O1	C4	H11	112.184
O1	C4	H12	112.184	O1	C5	C6	105.378
O1	C5	H13	112.070	O1	C5	H14	112.070
O2	C3	H8	105.811	O2	C3	H9	112.184
O2	C3	H10	112.184	O2	C6	C5	105.378
O2	C6	H15	112.070	O2	C6	H16	112.070
C3	O2	C6	111.234	C4	O1	C5	111.234
C5	C6	H15	109.460	C5	C6	H16	109.460
C6	C5	H13	109.460	C6	C5	H14	109.460
H7	C4	H11	109.214	H7	C4	H12	109.214
H8	C3	H9	109.214	H8	C3	H10	109.214
H9	C3	H10	108.164	H11	C4	H12	108.164
H13	C5	H14	108.344	H15	C6	H16	108.344

All results from a given calculation for C₄H₁₀O₂ (Ethane, 1,2-dimethoxy-)

using model chemistry: BLYP/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	-0.438
2	O	-0.438
3	C	-0.301
4	C	-0.301
5	C	-0.128
6	C	-0.128
7	H	0.192
8	H	0.192
9	H	0.165
10	H	0.165
11	H	0.165
12	H	0.165
13	H	0.173
14	H	0.173
15	H	0.173
16	H	0.173

<r²>	281.386
(<r²>)^1/2	16.775

All results from a given calculation for C4H10O2 (Ethane, 1,2-dimethoxy-)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₄H₁₀O₂ (Ethane, 1,2-dimethoxy-)