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	hartrees
Energy at 0K	-308.974496
Energy at 298.15K	-308.986149
HF Energy	-308.974496
Nuclear repulsion energy	252.165344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3119	3011	0.00
2	A_g	2981	2878	0.00
3	A_g	2969	2867	0.00
4	A_g	1528	1475	0.00
5	A_g	1505	1453	0.00
6	A_g	1486	1435	0.00
7	A_g	1451	1400	0.00
8	A_g	1238	1196	0.00
9	A_g	1149	1109	0.00
10	A_g	1079	1042	0.00
11	A_g	1005	971	0.00
12	A_g	395	381	0.00
13	A_g	330	319	0.00
14	A_u	3027	2923	77.26
15	A_u	3016	2911	159.97
16	A_u	1486	1435	14.08
17	A_u	1239	1196	12.19
18	A_u	1175	1135	2.81
19	A_u	845	816	0.41
20	A_u	241	233	8.22
21	A_u	105	101	9.47
22	A_u	72	70	3.59
23	B_g	3016	2911	0.00
24	B_g	3000	2897	0.00
25	B_g	1486	1435	0.00
26	B_g	1300	1255	0.00
27	B_g	1190	1149	0.00
28	B_g	1152	1112	0.00
29	B_g	229	221	0.00
30	B_g	125	121	0.00
31	B_u	3119	3011	58.56
32	B_u	2986	2882	129.08
33	B_u	2970	2867	100.58
34	B_u	1538	1484	3.23
35	B_u	1506	1453	22.44
36	B_u	1480	1429	1.70
37	B_u	1376	1328	21.73
38	B_u	1217	1174	79.77
39	B_u	1148	1108	312.47
40	B_u	949	917	67.41
41	B_u	505	487	3.30
42	B_u	150	144	4.27

Atom	x (Å)	y (Å)	z (Å)
O1	0.433	1.759	0.000
O2	-0.433	-1.759	0.000
C3	0.268	-3.002	0.000
C4	-0.268	3.002	0.000
C5	-0.433	0.625	0.000
C6	0.433	-0.625	0.000
H7	0.478	3.795	0.000
H8	-0.478	-3.795	0.000
H9	0.896	-3.105	0.890
H10	0.896	-3.105	-0.890
H11	-0.896	3.105	0.890
H12	-0.896	3.105	-0.890
H13	-1.071	0.626	0.891
H14	-1.071	0.626	-0.891
H15	1.071	-0.626	0.891
H16	1.071	-0.626	-0.891

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		3.6224	4.7634	1.4271	1.4267	2.3834	2.0373	5.6285	4.9659	4.9659	2.0906	2.0906	2.0833	2.0833	2.6248	2.6248
O2	3.6224		1.4271	4.7634	2.3834	1.4267	5.6285	2.0373	2.0906	2.0906	4.9659	4.9659	2.6248	2.6248	2.0833	2.0833
C3	4.7634	1.4271		6.0276	3.6937	2.3829	6.8006	1.0895	1.0944	1.0944	6.2800	6.2800	3.9687	3.9687	2.6617	2.6617
C4	1.4271	4.7634	6.0276		2.3829	3.6937	1.0895	6.8006	6.2800	6.2800	1.0944	1.0944	2.6617	2.6617	3.9687	3.9687
C5	1.4267	2.3834	3.6937	2.3829		1.5201	3.2991	4.4204	4.0580	4.0580	2.6753	2.6753	1.0965	1.0965	2.1499	2.1499
C6	2.3834	1.4267	2.3829	3.6937	1.5201		4.4204	3.2991	2.6753	2.6753	4.0580	4.0580	2.1499	2.1499	1.0965	1.0965
H7	2.0373	5.6285	6.8006	1.0895	3.2991	4.4204		7.6511	6.9699	6.9699	1.7775	1.7775	3.6389	3.6389	4.5493	4.5493
H8	5.6285	2.0373	1.0895	6.8006	4.4204	3.2991	7.6511		1.7775	1.7775	6.9699	6.9699	4.5493	4.5493	3.6389	3.6389
H9	4.9659	2.0906	1.0944	6.2800	4.0580	2.6753	6.9699	1.7775		1.7803	6.4629	6.7037	4.2179	4.5787	2.4848	3.0575
H10	4.9659	2.0906	1.0944	6.2800	4.0580	2.6753	6.9699	1.7775	1.7803		6.7037	6.4629	4.5787	4.2179	3.0575	2.4848
H11	2.0906	4.9659	6.2800	1.0944	2.6753	4.0580	1.7775	6.9699	6.4629	6.7037		1.7803	2.4848	3.0575	4.2179	4.5787
H12	2.0906	4.9659	6.2800	1.0944	2.6753	4.0580	1.7775	6.9699	6.7037	6.4629	1.7803		3.0575	2.4848	4.5787	4.2179
H13	2.0833	2.6248	3.9687	2.6617	1.0965	2.1499	3.6389	4.5493	4.2179	4.5787	2.4848	3.0575		1.7829	2.4818	3.0559
H14	2.0833	2.6248	3.9687	2.6617	1.0965	2.1499	3.6389	4.5493	4.5787	4.2179	3.0575	2.4848	1.7829		3.0559	2.4818
H15	2.6248	2.0833	2.6617	3.9687	2.1499	1.0965	4.5493	3.6389	2.4848	3.0575	4.2179	4.5787	2.4818	3.0559		1.7829
H16	2.6248	2.0833	2.6617	3.9687	2.1499	1.0965	4.5493	3.6389	3.0575	2.4848	4.5787	4.2179	3.0559	2.4818	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H7	107.342	O1	C4	H11	111.332
O1	C4	H12	111.332	O1	C5	C6	107.925
O1	C5	H13	110.632	O1	C5	H14	110.632
O2	C3	H8	107.342	O2	C3	H9	111.332
O2	C3	H10	111.332	O2	C6	C5	107.925
O2	C6	H15	110.632	O2	C6	H16	110.632
C3	O2	C6	113.230	C4	O1	C5	113.230
C5	C6	H15	109.431	C5	C6	H16	109.431
C6	C5	H13	109.431	C6	C5	H14	109.431
H7	C4	H11	108.958	H7	C4	H12	108.958
H8	C3	H9	108.958	H8	C3	H10	108.958
H9	C3	H10	108.858	H11	C4	H12	108.858
H13	C5	H14	108.771	H15	C6	H16	108.771

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

using model chemistry: B3LYP/TZVP

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	-0.281
2	O	-0.281
3	C	-0.181
4	C	-0.181
5	C	-0.061
6	C	-0.061
7	H	0.131
8	H	0.131
9	H	0.100
10	H	0.100
11	H	0.100
12	H	0.100
13	H	0.096
14	H	0.096
15	H	0.096
16	H	0.096

	x	y	z
x	7.839	-0.176	0.000
y	-0.176	10.663	0.000
z	0.000	0.000	7.720

<r²>	271.544
(<r²>)^1/2	16.479

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

using model chemistry: B3LYP/TZVP

States and conformations

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