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	hartrees
Energy at 0K	-308.785363
Energy at 298.15K	-308.797029
Nuclear repulsion energy	253.609939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3163	3009	0.00
2	A_g	3012	2866	0.00
3	A_g	3001	2855	0.00
4	A_g	1549	1474	0.00
5	A_g	1522	1448	0.00
6	A_g	1501	1428	0.00
7	A_g	1462	1391	0.00
8	A_g	1260	1199	0.00
9	A_g	1208	1150	0.00
10	A_g	1102	1049	0.00
11	A_g	1051	1000	0.00
12	A_g	404	384	0.00
13	A_g	333	317	0.00
14	A_u	3063	2915	0.01
15	A_u	3059	2911	242.89
16	A_u	1502	1429	12.72
17	A_u	1250	1189	12.61
18	A_u	1189	1131	2.13
19	A_u	843	803	0.21
20	A_u	243	231	8.63
21	A_u	102	97	8.07
22	A_u	71	67	3.00
23	B_g	3061	2913	0.00
24	B_g	3036	2888	0.00
25	B_g	1502	1429	0.00
26	B_g	1306	1242	0.00
27	B_g	1207	1149	0.00
28	B_g	1166	1109	0.00
29	B_g	227	216	0.00
30	B_g	126	120	0.00
31	B_u	3162	3009	60.50
32	B_u	3014	2868	136.00
33	B_u	3002	2856	82.74
34	B_u	1555	1479	2.55
35	B_u	1523	1449	25.41
36	B_u	1492	1420	4.14
37	B_u	1371	1305	31.45
38	B_u	1247	1187	265.62
39	B_u	1199	1141	124.60
40	B_u	1005	956	62.30
41	B_u	507	483	4.18
42	B_u	144	137	4.05

Atom	x (Å)	y (Å)	z (Å)
O1	1.338	1.183	0.000
O2	-1.338	-1.183	0.000
C3	-1.456	-2.580	0.000
C4	1.456	2.580	0.000
C5	0.000	0.757	0.000
C6	0.000	-0.757	0.000
H7	2.520	2.818	0.000
H8	-2.520	-2.818	0.000
H9	-0.992	-3.030	0.890
H10	-0.992	-3.030	-0.890
H11	0.992	3.030	0.890
H12	0.992	3.030	-0.890
H13	-0.538	1.126	0.887
H14	-0.538	1.126	-0.887
H15	0.538	-1.126	0.887
H16	0.538	-1.126	-0.887

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		3.5719	4.6867	1.4020	1.4042	2.3567	2.0182	5.5586	4.8958	4.8958	2.0792	2.0792	2.0757	2.0757	2.5994	2.5994
O2	3.5719		1.4020	4.6867	2.3567	1.4042	5.5586	2.0182	2.0792	2.0792	4.8958	4.8958	2.5994	2.5994	2.0757	2.0757
C3	4.6867	1.4020		5.9247	3.6407	2.3329	6.7047	1.0910	1.0999	1.0999	6.1850	6.1850	3.9194	3.9194	2.6222	2.6222
C4	1.4020	4.6867	5.9247		2.3329	3.6407	1.0910	6.7047	6.1850	6.1850	1.0999	1.0999	2.6222	2.6222	3.9194	3.9194
C5	1.4042	2.3567	3.6407	2.3329		1.5141	3.2560	4.3746	4.0146	4.0146	2.6348	2.6348	1.1008	1.1008	2.1496	2.1496
C6	2.3567	1.4042	2.3329	3.6407	1.5141		4.3746	3.2560	2.6348	2.6348	4.0146	4.0146	2.1496	2.1496	1.1008	1.1008
H7	2.0182	5.5586	6.7047	1.0910	3.2560	4.3746		7.5620	6.8799	6.8799	1.7811	1.7811	3.6062	3.6062	4.5027	4.5027
H8	5.5586	2.0182	1.0910	6.7047	4.3746	3.2560	7.5620		1.7811	1.7811	6.8799	6.8799	4.5027	4.5027	3.6062	3.6062
H9	4.8958	2.0792	1.0999	6.1850	4.0146	2.6348	6.8799	1.7811		1.7807	6.3762	6.6201	4.1802	4.5424	2.4426	3.0208
H10	4.8958	2.0792	1.0999	6.1850	4.0146	2.6348	6.8799	1.7811	1.7807		6.6201	6.3762	4.5424	4.1802	3.0208	2.4426
H11	2.0792	4.8958	6.1850	1.0999	2.6348	4.0146	1.7811	6.8799	6.3762	6.6201		1.7807	2.4426	3.0208	4.1802	4.5424
H12	2.0792	4.8958	6.1850	1.0999	2.6348	4.0146	1.7811	6.8799	6.6201	6.3762	1.7807		3.0208	2.4426	4.5424	4.1802
H13	2.0757	2.5994	3.9194	2.6222	1.1008	2.1496	3.6062	4.5027	4.1802	4.5424	2.4426	3.0208		1.7740	2.4951	3.0615
H14	2.0757	2.5994	3.9194	2.6222	1.1008	2.1496	3.6062	4.5027	4.5424	4.1802	3.0208	2.4426	1.7740		3.0615	2.4951
H15	2.5994	2.0757	2.6222	3.9194	2.1496	1.1008	4.5027	3.6062	2.4426	3.0208	4.1802	4.5424	2.4951	3.0615		1.7740
H16	2.5994	2.0757	2.6222	3.9194	2.1496	1.1008	4.5027	3.6062	3.0208	2.4426	4.5424	4.1802	3.0615	2.4951	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H7	107.447	O1	C4	H11	111.843
O1	C4	H12	111.843	O1	C5	C6	107.651
O1	C5	H13	111.342	O1	C5	H14	111.342
O2	C3	H8	107.447	O2	C3	H9	111.843
O2	C3	H10	111.843	O2	C6	C5	107.651
O2	C6	H15	111.342	O2	C6	H16	111.342
C3	O2	C6	112.471	C4	O1	C5	112.471
C5	C6	H15	109.566	C5	C6	H16	109.566
C6	C5	H13	109.566	C6	C5	H14	109.566
H7	C4	H11	108.774	H7	C4	H12	108.774
H8	C3	H9	108.774	H8	C3	H10	108.774
H9	C3	H10	108.082	H11	C4	H12	108.082
H13	C5	H14	107.366	H15	C6	H16	107.366

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

using model chemistry: mPW1PW91/6-31G**

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	-0.496
2	O	-0.496
3	C	-0.125
4	C	-0.125
5	C	0.012
6	C	0.012
7	H	0.141
8	H	0.141
9	H	0.115
10	H	0.115
11	H	0.115
12	H	0.115
13	H	0.119
14	H	0.119
15	H	0.119
16	H	0.119

<r²>	267.440
(<r²>)^1/2	16.354

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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