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	hartrees
Energy at 0K	-308.884026
Energy at 298.15K	-308.895612
Nuclear repulsion energy	251.677435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3132	3020	0.00
2	A_g	2990	2883	0.00
3	A_g	2979	2872	0.00
4	A_g	1527	1473	0.00
5	A_g	1506	1452	0.00
6	A_g	1482	1429	0.00
7	A_g	1444	1392	0.00
8	A_g	1235	1191	0.00
9	A_g	1158	1117	0.00
10	A_g	1079	1040	0.00
11	A_g	1009	973	0.00
12	A_g	394	380	0.00
13	A_g	329	317	0.00
14	A_u	3040	2931	63.42
15	A_u	3030	2922	172.68
16	A_u	1490	1436	14.94
17	A_u	1235	1190	14.55
18	A_u	1175	1133	3.55
19	A_u	837	807	0.37
20	A_u	235	226	9.23
21	A_u	99	96	10.54
22	A_u	72	70	2.99
23	B_g	3031	2922	0.00
24	B_g	3014	2906	0.00
25	B_g	1490	1436	0.00
26	B_g	1295	1249	0.00
27	B_g	1189	1146	0.00
28	B_g	1150	1109	0.00
29	B_g	221	213	0.00
30	B_g	124	120	0.00
31	B_u	3132	3020	58.38
32	B_u	2994	2886	142.53
33	B_u	2978	2872	110.24
34	B_u	1534	1479	3.30
35	B_u	1506	1452	23.11
36	B_u	1476	1423	1.82
37	B_u	1363	1314	26.40
38	B_u	1216	1172	116.12
39	B_u	1157	1116	285.65
40	B_u	955	921	69.07
41	B_u	503	485	3.50
42	B_u	145	140	4.43

Atom	x (Å)	y (Å)	z (Å)
O1	1.353	1.189	0.000
O2	-1.353	-1.189	0.000
C3	-1.486	-2.600	0.000
C4	1.486	2.600	0.000
C5	0.000	0.761	0.000
C6	0.000	-0.761	0.000
H7	2.556	2.820	0.000
H8	-2.556	-2.820	0.000
H9	-1.025	-3.045	0.895
H10	-1.025	-3.045	-0.895
H11	1.025	3.045	0.895
H12	1.025	3.045	-0.895
H13	-0.528	1.135	0.891
H14	-0.528	1.135	-0.891
H15	0.528	-1.135	0.891
H16	0.528	-1.135	-0.891

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		3.6022	4.7342	1.4164	1.4189	2.3731	2.0263	5.5988	4.9382	4.9382	2.0864	2.0864	2.0817	2.0817	2.6222	2.6222
O2	3.6022		1.4164	4.7342	2.3731	1.4189	5.5988	2.0263	2.0864	2.0864	4.9382	4.9382	2.6222	2.6222	2.0817	2.0817
C3	4.7342	1.4164		5.9885	3.6740	2.3642	6.7604	1.0922	1.1011	1.1011	6.2426	6.2426	3.9571	3.9571	2.6447	2.6447
C4	1.4164	4.7342	5.9885		2.3642	3.6740	1.0922	6.7604	6.2426	6.2426	1.1011	1.1011	2.6447	2.6447	3.9571	3.9571
C5	1.4189	2.3731	3.6740	2.3642		1.5212	3.2820	4.3989	4.0419	4.0419	2.6592	2.6592	1.1012	1.1012	2.1601	2.1601
C6	2.3731	1.4189	2.3642	3.6740	1.5212		4.3989	3.2820	2.6592	2.6592	4.0419	4.0419	2.1601	2.1601	1.1012	1.1012
H7	2.0263	5.5988	6.7604	1.0922	3.2820	4.3989		7.6112	6.9297	6.9297	1.7875	1.7875	3.6251	3.6251	4.5327	4.5327
H8	5.5988	2.0263	1.0922	6.7604	4.3989	3.2820	7.6112		1.7875	1.7875	6.9297	6.9297	4.5327	4.5327	3.6251	3.6251
H9	4.9382	2.0864	1.1011	6.2426	4.0419	2.6592	6.9297	1.7875		1.7902	6.4263	6.6710	4.2099	4.5730	2.4619	3.0413
H10	4.9382	2.0864	1.1011	6.2426	4.0419	2.6592	6.9297	1.7875	1.7902		6.6710	6.4263	4.5730	4.2099	3.0413	2.4619
H11	2.0864	4.9382	6.2426	1.1011	2.6592	4.0419	1.7875	6.9297	6.4263	6.6710		1.7902	2.4619	3.0413	4.2099	4.5730
H12	2.0864	4.9382	6.2426	1.1011	2.6592	4.0419	1.7875	6.9297	6.6710	6.4263	1.7902		3.0413	2.4619	4.5730	4.2099
H13	2.0817	2.6222	3.9571	2.6447	1.1012	2.1601	3.6251	4.5327	4.2099	4.5730	2.4619	3.0413		1.7813	2.5041	3.0730
H14	2.0817	2.6222	3.9571	2.6447	1.1012	2.1601	3.6251	4.5327	4.5730	4.2099	3.0413	2.4619	1.7813		3.0730	2.5041
H15	2.6222	2.0817	2.6447	3.9571	2.1601	1.1012	4.5327	3.6251	2.4619	3.0413	4.2099	4.5730	2.5041	3.0730		1.7813
H16	2.6222	2.0817	2.6447	3.9571	2.1601	1.1012	4.5327	3.6251	3.0413	2.4619	4.5730	4.2099	3.0730	2.5041	1.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H7	107.038	O1	C4	H11	111.323
O1	C4	H12	111.323	O1	C5	C6	107.588
O1	C5	H13	110.761	O1	C5	H14	110.761
O2	C3	H8	107.038	O2	C3	H9	111.323
O2	C3	H10	111.323	O2	C6	C5	107.588
O2	C6	H15	110.761	O2	C6	H16	110.761
C3	O2	C6	112.993	C4	O1	C5	112.993
C5	C6	H15	109.885	C5	C6	H16	109.885
C6	C5	H13	109.885	C6	C5	H14	109.885
H7	C4	H11	109.174	H7	C4	H12	109.174
H8	C3	H9	109.174	H8	C3	H10	109.174
H9	C3	H10	108.759	H11	C4	H12	108.759
H13	C5	H14	107.964	H15	C6	H16	107.964

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

using model chemistry: B3LYP/6-31+G**

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	-0.355	-0.440
2	O	-0.355	-0.436
3	C	-0.185	0.095
4	C	-0.185	0.088
5	C	-0.121	0.167
6	C	-0.121	0.141
7	H	0.145	0.061
8	H	0.145	0.059
9	H	0.126	0.026
10	H	0.126	0.026
11	H	0.126	0.027
12	H	0.126	0.027
13	H	0.132	0.036
14	H	0.132	0.036
15	H	0.132	0.043
16	H	0.132	0.043

	x	y	z
x	8.658	1.239	0.000
y	1.239	9.974	0.000
z	0.000	0.000	7.607

<r²>	272.519
(<r²>)^1/2	16.508

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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