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	hartrees
Energy at 0K	-308.744758
Energy at 298.15K	-308.756383
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3160	3027	0.00
2	A_g	3012	2885	0.00
3	A_g	3000	2874	0.00
4	A_g	1502	1438	0.00
5	A_g	1479	1417	0.00
6	A_g	1463	1402	0.00
7	A_g	1428	1367	0.00
8	A_g	1239	1187	0.00
9	A_g	1194	1144	0.00
10	A_g	1096	1050	0.00
11	A_g	1039	995	0.00
12	A_g	399	382	0.00
13	A_g	333	319	0.00
14	A_u	3068	2939	31.55
15	A_u	3059	2930	177.38
16	A_u	1463	1401	16.21
17	A_u	1226	1175	12.00
18	A_u	1164	1115	3.03
19	A_u	829	794	0.11
20	A_u	236	226	7.15
21	A_u	91	88	7.59
22	A_u	70	67	2.77
23	B_g	3061	2932	0.00
24	B_g	3041	2913	0.00
25	B_g	1463	1401	0.00
26	B_g	1284	1230	0.00
27	B_g	1180	1131	0.00
28	B_g	1141	1093	0.00
29	B_g	221	212	0.00
30	B_g	128	123	0.00
31	B_u	3160	3027	52.33
32	B_u	3015	2888	122.13
33	B_u	3000	2874	111.41
34	B_u	1508	1445	6.22
35	B_u	1476	1414	20.49
36	B_u	1450	1389	0.50
37	B_u	1341	1284	22.24
38	B_u	1226	1174	268.53
39	B_u	1179	1129	129.00
40	B_u	992	950	60.91
41	B_u	503	482	3.49
42	B_u	145	139	3.60

Atom	x (Å)	y (Å)	z (Å)
O1	0.429	1.736	0.000
O2	-0.429	-1.736	0.000
C3	0.277	-2.949	0.000
C4	-0.277	2.949	0.000
C5	-0.429	0.621	0.000
C6	0.429	-0.621	0.000
H7	0.459	3.757	0.000
H8	-0.459	-3.757	0.000
H9	0.914	-3.042	0.894
H10	0.914	-3.042	-0.894
H11	-0.914	3.042	0.894
H12	-0.914	3.042	-0.894
H13	-1.078	0.628	0.891
H14	-1.078	0.628	-0.891
H15	1.078	-0.628	0.891
H16	1.078	-0.628	-0.891

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		3.5759	4.6875	1.4040	1.4062	2.3572	2.0216	5.5642	4.8853	4.8853	2.0762	2.0762	2.0720	2.0720	2.6078	2.6078
O2	3.5759		1.4040	4.6875	2.3572	1.4062	5.5642	2.0216	2.0762	2.0762	4.8853	4.8853	2.6078	2.6078	2.0720	2.0720
C3	4.6875	1.4040		5.9246	3.6399	2.3328	6.7089	1.0931	1.1018	1.1018	6.1741	6.1741	3.9275	3.9275	2.6126	2.6126
C4	1.4040	4.6875	5.9246		2.3328	3.6399	1.0931	6.7089	6.1741	6.1741	1.1018	1.1018	2.6126	2.6126	3.9275	3.9275
C5	1.4062	2.3572	3.6399	2.3328		1.5102	3.2590	4.3787	4.0034	4.0034	2.6260	2.6260	1.1024	1.1024	2.1506	2.1506
C6	2.3572	1.4062	2.3328	3.6399	1.5102		4.3787	3.2590	2.6260	2.6260	4.0034	4.0034	2.1506	2.1506	1.1024	1.1024
H7	2.0216	5.5642	6.7089	1.0931	3.2590	4.3787		7.5701	6.8732	6.8732	1.7878	1.7878	3.5988	3.5988	4.5169	4.5169
H8	5.5642	2.0216	1.0931	6.7089	4.3787	3.2590	7.5701		1.7878	1.7878	6.8732	6.8732	4.5169	4.5169	3.5988	3.5988
H9	4.8853	2.0762	1.1018	6.1741	4.0034	2.6260	6.8732	1.7878		1.7883	6.3536	6.6005	4.1760	4.5415	2.4204	3.0074
H10	4.8853	2.0762	1.1018	6.1741	4.0034	2.6260	6.8732	1.7878	1.7883		6.6005	6.3536	4.5415	4.1760	3.0074	2.4204
H11	2.0762	4.8853	6.1741	1.1018	2.6260	4.0034	1.7878	6.8732	6.3536	6.6005		1.7883	2.4204	3.0074	4.1760	4.5415
H12	2.0762	4.8853	6.1741	1.1018	2.6260	4.0034	1.7878	6.8732	6.6005	6.3536	1.7883		3.0074	2.4204	4.5415	4.1760
H13	2.0720	2.6078	3.9275	2.6126	1.1024	2.1506	3.5988	4.5169	4.1760	4.5415	2.4204	3.0074		1.7814	2.4954	3.0660
H14	2.0720	2.6078	3.9275	2.6126	1.1024	2.1506	3.5988	4.5169	4.5415	4.1760	3.0074	2.4204	1.7814		3.0660	2.4954
H15	2.6078	2.0720	2.6126	3.9275	2.1506	1.1024	4.5169	3.5988	2.4204	3.0074	4.1760	4.5415	2.4954	3.0660		1.7814
H16	2.6078	2.0720	2.6126	3.9275	2.1506	1.1024	4.5169	3.5988	3.0074	2.4204	4.5415	4.1760	3.0660	2.4954	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H7	107.458	O1	C4	H11	111.334
O1	C4	H12	111.334	O1	C5	C6	107.801
O1	C5	H13	110.795	O1	C5	H14	110.795
O2	C3	H8	107.458	O2	C3	H9	111.334
O2	C3	H10	111.334	O2	C6	C5	107.801
O2	C6	H15	110.795	O2	C6	H16	110.795
C3	O2	C6	112.218	C4	O1	C5	112.218
C5	C6	H15	109.828	C5	C6	H16	109.828
C6	C5	H13	109.828	C6	C5	H14	109.828
H7	C4	H11	109.087	H7	C4	H12	109.087
H8	C3	H9	109.087	H8	C3	H10	109.087
H9	C3	H10	108.495	H11	C4	H12	108.495
H13	C5	H14	107.798	H15	C6	H16	107.798

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

using model chemistry: B1B95/aug-cc-pVDZ

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	-0.531
2	O	-0.531
3	C	0.904
4	C	0.904
5	C	0.960
6	C	0.960
7	H	-0.384
8	H	-0.384
9	H	-0.142
10	H	-0.142
11	H	-0.142
12	H	-0.142
13	H	-0.332
14	H	-0.332
15	H	-0.332
16	H	-0.332

	x	y	z
x	8.569	-0.325	0.000
y	-0.325	11.735	0.000
z	0.000	0.000	8.174

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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