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	hartrees
Energy at 0K	-308.979620
Energy at 298.15K	-308.991191
Nuclear repulsion energy	252.564501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3108	3004	0.00
2	A_g	2973	2874	0.00
3	A_g	2962	2864	0.00
4	A_g	1527	1476	0.00
5	A_g	1505	1455	0.00
6	A_g	1482	1433	0.00
7	A_g	1441	1393	0.00
8	A_g	1237	1195	0.00
9	A_g	1156	1117	0.00
10	A_g	1078	1042	0.00
11	A_g	1011	977	0.00
12	A_g	395	382	0.00
13	A_g	328	317	0.00
14	A_u	3014	2913	41.34
15	A_u	3008	2908	196.98
16	A_u	1486	1436	12.41
17	A_u	1234	1193	12.36
18	A_u	1176	1137	3.81
19	A_u	840	812	0.33
20	A_u	228	220	7.65
21	A_u	93	90	7.77
22	A_u	69	67	2.24
23	B_g	3009	2908	0.00
24	B_g	2986	2886	0.00
25	B_g	1486	1436	0.00
26	B_g	1298	1254	0.00
27	B_g	1192	1152	0.00
28	B_g	1153	1115	0.00
29	B_g	213	206	0.00
30	B_g	121	117	0.00
31	B_u	3108	3004	59.90
32	B_u	2976	2877	148.59
33	B_u	2964	2865	82.89
34	B_u	1536	1485	3.02
35	B_u	1506	1456	20.97
36	B_u	1476	1427	2.11
37	B_u	1366	1320	23.68
38	B_u	1215	1175	102.32
39	B_u	1155	1116	301.06
40	B_u	958	926	61.35
41	B_u	503	486	3.96
42	B_u	142	138	3.51

Atom	x (Å)	y (Å)	z (Å)
O1	1.345	1.190	0.000
O2	-1.345	-1.190	0.000
C3	-1.473	-2.595	0.000
C4	1.473	2.595	0.000
C5	0.000	0.758	0.000
C6	0.000	-0.758	0.000
H7	2.536	2.825	0.000
H8	-2.536	-2.825	0.000
H9	-1.012	-3.042	0.890
H10	-1.012	-3.042	-0.890
H11	1.012	3.042	0.890
H12	1.012	3.042	-0.890
H13	-0.531	1.129	0.886
H14	-0.531	1.129	-0.886
H15	0.531	-1.129	0.886
H16	0.531	-1.129	-0.886

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		3.5920	4.7188	1.4104	1.4127	2.3674	2.0228	5.5846	4.9249	4.9249	2.0809	2.0809	2.0758	2.0758	2.6126	2.6126
O2	3.5920		1.4104	4.7188	2.3674	1.4127	5.5846	2.0228	2.0809	2.0809	4.9249	4.9249	2.6126	2.6126	2.0758	2.0758
C3	4.7188	1.4104		5.9674	3.6620	2.3544	6.7416	1.0882	1.0971	1.0971	6.2237	6.2237	3.9418	3.9418	2.6364	2.6364
C4	1.4104	4.7188	5.9674		2.3544	3.6620	1.0882	6.7416	6.2237	6.2237	1.0971	1.0971	2.6364	2.6364	3.9418	3.9418
C5	1.4127	2.3674	3.6620	2.3544		1.5160	3.2720	4.3899	4.0314	4.0314	2.6514	2.6514	1.0976	1.0976	2.1512	2.1512
C6	2.3674	1.4127	2.3544	3.6620	1.5160		4.3899	3.2720	2.6514	2.6514	4.0314	4.0314	2.1512	2.1512	1.0976	1.0976
H7	2.0228	5.5846	6.7416	1.0882	3.2720	4.3899		7.5932	6.9136	6.9136	1.7785	1.7785	3.6156	3.6156	4.5209	4.5209
H8	5.5846	2.0228	1.0882	6.7416	4.3899	3.2720	7.5932		1.7785	1.7785	6.9136	6.9136	4.5209	4.5209	3.6156	3.6156
H9	4.9249	2.0809	1.0971	6.2237	4.0314	2.6514	6.9136	1.7785		1.7791	6.4110	6.6533	4.1982	4.5582	2.4575	3.0318
H10	4.9249	2.0809	1.0971	6.2237	4.0314	2.6514	6.9136	1.7785	1.7791		6.6533	6.4110	4.5582	4.1982	3.0318	2.4575
H11	2.0809	4.9249	6.2237	1.0971	2.6514	4.0314	1.7785	6.9136	6.4110	6.6533		1.7791	2.4575	3.0318	4.1982	4.5582
H12	2.0809	4.9249	6.2237	1.0971	2.6514	4.0314	1.7785	6.9136	6.6533	6.4110	1.7791		3.0318	2.4575	4.5582	4.1982
H13	2.0758	2.6126	3.9418	2.6364	1.0976	2.1512	3.6156	4.5209	4.1982	4.5582	2.4575	3.0318		1.7719	2.4954	3.0605
H14	2.0758	2.6126	3.9418	2.6364	1.0976	2.1512	3.6156	4.5209	4.5582	4.1982	3.0318	2.4575	1.7719		3.0605	2.4954
H15	2.6126	2.0758	2.6364	3.9418	2.1512	1.0976	4.5209	3.6156	2.4575	3.0318	4.1982	4.5582	2.4954	3.0605		1.7719
H16	2.6126	2.0758	2.6364	3.9418	2.1512	1.0976	4.5209	3.6156	3.0318	2.4575	4.5582	4.1982	3.0605	2.4954	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H7	107.411	O1	C4	H11	111.562
O1	C4	H12	111.562	O1	C5	C6	107.818
O1	C5	H13	110.941	O1	C5	H14	110.941
O2	C3	H8	107.411	O2	C3	H9	111.562
O2	C3	H10	111.562	O2	C6	C5	107.818
O2	C6	H15	110.941	O2	C6	H16	110.941
C3	O2	C6	113.021	C4	O1	C5	113.021
C5	C6	H15	109.753	C5	C6	H16	109.753
C6	C5	H13	109.753	C6	C5	H14	109.753
H7	C4	H11	108.948	H7	C4	H12	108.948
H8	C3	H9	108.948	H8	C3	H10	108.948
H9	C3	H10	108.350	H11	C4	H12	108.350
H13	C5	H14	107.636	H15	C6	H16	107.636

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

using model chemistry: B3LYP/cc-pVTZ

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	-0.297	-0.367
2	O	-0.297	-0.366
3	C	-0.087	0.040
4	C	-0.087	0.029
5	C	0.048	0.145
6	C	0.048	0.120
7	H	0.104	0.070
8	H	0.104	0.067
9	H	0.061	0.031
10	H	0.061	0.031
11	H	0.061	0.033
12	H	0.061	0.033
13	H	0.055	0.031
14	H	0.055	0.031
15	H	0.055	0.037
16	H	0.055	0.037

	x	y	z
x	8.726	1.445	0.000
y	1.445	10.466	0.000
z	0.000	0.000	7.704

<r²>	270.886
(<r²>)^1/2	16.459

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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