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	hartrees
Energy at 0K	-307.049263
Energy at 298.15K	-307.061245
Nuclear repulsion energy	254.984312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3281	2967	0.00
2	A_g	3168	2865	0.00
3	A_g	3150	2849	0.00
4	A_g	1669	1510	0.00
5	A_g	1649	1491	0.00
6	A_g	1635	1479	0.00
7	A_g	1600	1447	0.00
8	A_g	1376	1245	0.00
9	A_g	1292	1168	0.00
10	A_g	1171	1059	0.00
11	A_g	1120	1013	0.00
12	A_g	426	386	0.00
13	A_g	356	322	0.00
14	A_u	3211	2904	209.68
15	A_u	3196	2891	136.05
16	A_u	1633	1477	11.46
17	A_u	1369	1238	20.13
18	A_u	1295	1171	8.18
19	A_u	904	817	2.03
20	A_u	252	228	14.23
21	A_u	121	109	7.19
22	A_u	76	68	4.87
23	B_g	3196	2891	0.00
24	B_g	3180	2876	0.00
25	B_g	1633	1477	0.00
26	B_g	1427	1290	0.00
27	B_g	1310	1184	0.00
28	B_g	1267	1146	0.00
29	B_g	228	207	0.00
30	B_g	130	118	0.00
31	B_u	3281	2967	114.51
32	B_u	3168	2865	169.48
33	B_u	3149	2848	92.11
34	B_u	1677	1517	3.83
35	B_u	1647	1489	23.30
36	B_u	1622	1467	7.86
37	B_u	1503	1360	51.59
38	B_u	1360	1230	244.96
39	B_u	1282	1160	298.96
40	B_u	1065	963	78.25
41	B_u	544	492	4.59
42	B_u	159	144	4.41

Atom	x (Å)	y (Å)	z (Å)
O1	1.325	1.183	0.000
O2	-1.325	-1.183	0.000
C3	-1.484	-2.564	0.000
C4	1.484	2.564	0.000
C5	0.000	0.756	0.000
C6	0.000	-0.756	0.000
H7	2.544	2.773	0.000
H8	-2.544	-2.773	0.000
H9	-1.036	-3.016	0.883
H10	-1.036	-3.016	-0.883
H11	1.036	3.016	0.883
H12	1.036	3.016	-0.883
H13	-0.527	1.122	0.879
H14	-0.527	1.122	-0.879
H15	0.527	-1.122	0.879
H16	0.527	-1.122	-0.879

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		3.5528	4.6829	1.3903	1.3925	2.3482	2.0032	5.5333	4.8972	4.8972	2.0550	2.0550	2.0512	2.0512	2.5929	2.5929
O2	3.5528		1.3903	4.6829	2.3482	1.3925	5.5333	2.0032	2.0550	2.0550	4.8972	4.8972	2.5929	2.5929	2.0512	2.0512
C3	4.6829	1.3903		5.9247	3.6362	2.3391	6.6860	1.0806	1.0882	1.0882	6.1856	6.1856	3.9085	3.9085	2.6256	2.6256
C4	1.3903	4.6829	5.9247		2.3391	3.6362	1.0806	6.6860	6.1856	6.1856	1.0882	1.0882	2.6256	2.6256	3.9085	3.9085
C5	1.3925	2.3482	3.6362	2.3391		1.5112	3.2465	4.3498	4.0095	4.0095	2.6383	2.6383	1.0884	1.0884	2.1393	2.1393
C6	2.3482	1.3925	2.3391	3.6362	1.5112		4.3498	3.2465	2.6383	2.6383	4.0095	4.0095	2.1393	2.1393	1.0884	1.0884
H7	2.0032	5.5333	6.6860	1.0806	3.2465	4.3498		7.5258	6.8630	6.8630	1.7643	1.7643	3.5954	3.5954	4.4734	4.4734
H8	5.5333	2.0032	1.0806	6.6860	4.3498	3.2465	7.5258		1.7643	1.7643	6.8630	6.8630	4.4734	4.4734	3.5954	3.5954
H9	4.8972	2.0550	1.0882	6.1856	4.0095	2.6383	6.8630	1.7643		1.7662	6.3773	6.6174	4.1691	4.5262	2.4551	3.0220
H10	4.8972	2.0550	1.0882	6.1856	4.0095	2.6383	6.8630	1.7643	1.7662		6.6174	6.3773	4.5262	4.1691	3.0220	2.4551
H11	2.0550	4.8972	6.1856	1.0882	2.6383	4.0095	1.7643	6.8630	6.3773	6.6174		1.7662	2.4551	3.0220	4.1691	4.5262
H12	2.0550	4.8972	6.1856	1.0882	2.6383	4.0095	1.7643	6.8630	6.6174	6.3773	1.7662		3.0220	2.4551	4.5262	4.1691
H13	2.0512	2.5929	3.9085	2.6256	1.0884	2.1393	3.5954	4.4734	4.1691	4.5262	2.4551	3.0220		1.7581	2.4795	3.0395
H14	2.0512	2.5929	3.9085	2.6256	1.0884	2.1393	3.5954	4.4734	4.5262	4.1691	3.0220	2.4551	1.7581		3.0395	2.4795
H15	2.5929	2.0512	2.6256	3.9085	2.1393	1.0884	4.4734	3.5954	2.4551	3.0220	4.1691	4.5262	2.4795	3.0395		1.7581
H16	2.5929	2.0512	2.6256	3.9085	2.1393	1.0884	4.4734	3.5954	3.0220	2.4551	4.5262	4.1691	3.0395	2.4795	1.7581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H7	107.674	O1	C4	H11	111.437
O1	C4	H12	111.437	O1	C5	C6	107.868
O1	C5	H13	110.944	O1	C5	H14	110.944
O2	C3	H8	107.674	O2	C3	H9	111.437
O2	C3	H10	111.437	O2	C6	C5	107.868
O2	C6	H15	110.944	O2	C6	H16	110.944
C3	O2	C6	114.402	C4	O1	C5	114.402
C5	C6	H15	109.680	C5	C6	H16	109.680
C6	C5	H13	109.680	C6	C5	H14	109.680
H7	C4	H11	108.876	H7	C4	H12	108.876
H8	C3	H9	108.876	H8	C3	H10	108.876
H9	C3	H10	108.480	H11	C4	H12	108.480
H13	C5	H14	107.723	H15	C6	H16	107.723

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

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	O	-0.453	-0.487	-0.424
2	O	-0.453	-0.487	-0.416
3	C	-0.361	0.181	0.035
4	C	-0.361	0.181	0.034
5	C	-0.146	0.250	0.192
6	C	-0.146	0.250	0.153
7	H	0.211	0.038	0.072
8	H	0.211	0.038	0.071
9	H	0.186	0.004	0.042
10	H	0.186	0.004	0.042
11	H	0.186	0.004	0.041
12	H	0.186	0.004	0.041
13	H	0.188	0.005	0.025
14	H	0.188	0.005	0.025
15	H	0.188	0.005	0.033
16	H	0.188	0.005	0.033

	x	y	z
x	7.314	1.016	0.000
y	1.016	8.255	0.000
z	0.000	0.000	6.575

<r²>	266.759
(<r²>)^1/2	16.333

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

using model chemistry: HF/6-311G*

States and conformations

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