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	hartrees
Energy at 0K	-307.162516
Energy at 298.15K	-307.174035
Nuclear repulsion energy	248.575614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3129	3019	0.00
2	A_g	3010	2904	0.00
3	A_g	2990	2885	0.00
4	A_g	1592	1536	0.00
5	A_g	1573	1518	0.00
6	A_g	1514	1460	0.00
7	A_g	1441	1390	0.00
8	A_g	1213	1171	0.00
9	A_g	1105	1066	0.00
10	A_g	1065	1027	0.00
11	A_g	954	920	0.00
12	A_g	380	366	0.00
13	A_g	319	308	0.00
14	A_u	3061	2954	111.50
15	A_u	3030	2923	131.57
16	A_u	1550	1496	14.21
17	A_u	1223	1180	7.10
18	A_u	1162	1121	0.49
19	A_u	884	853	0.01
20	A_u	239	231	10.39
21	A_u	103	100	12.44
22	A_u	64	62	3.26
23	B_g	3031	2924	0.00
24	B_g	3029	2923	0.00
25	B_g	1550	1496	0.00
26	B_g	1333	1287	0.00
27	B_g	1180	1139	0.00
28	B_g	1142	1102	0.00
29	B_g	229	221	0.00
30	B_g	122	118	0.00
31	B_u	3129	3019	56.28
32	B_u	3016	2910	80.03
33	B_u	2990	2885	95.92
34	B_u	1601	1545	2.47
35	B_u	1577	1521	25.91
36	B_u	1508	1456	7.29
37	B_u	1378	1329	24.91
38	B_u	1191	1149	44.51
39	B_u	1116	1077	236.73
40	B_u	900	869	35.43
41	B_u	484	467	6.98
42	B_u	130	126	6.02

Atom	x (Å)	y (Å)	z (Å)
O1	1.400	1.154	0.000
O2	-1.400	-1.154	0.000
C3	-1.563	-2.598	0.000
C4	1.563	2.598	0.000
C5	0.000	0.762	0.000
C6	0.000	-0.762	0.000
H7	2.639	2.784	0.000
H8	-2.639	-2.784	0.000
H9	-1.116	-3.063	0.892
H10	-1.116	-3.063	-0.892
H11	1.116	3.063	0.892
H12	1.116	3.063	-0.892
H13	-0.530	1.128	0.891
H14	-0.530	1.128	-0.891
H15	0.530	-1.128	0.891
H16	0.530	-1.128	-0.891

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		3.6288	4.7812	1.4531	1.4537	2.3734	2.0473	5.6412	4.9914	4.9914	2.1261	2.1261	2.1258	2.1258	2.6001	2.6001
O2	3.6288		1.4531	4.7812	2.3734	1.4537	5.6412	2.0473	2.1261	2.1261	4.9914	4.9914	2.6001	2.6001	2.1258	2.1258
C3	4.7812	1.4531		6.0643	3.7063	2.4111	6.8283	1.0922	1.1006	1.1006	6.3267	6.3267	3.9684	3.9684	2.7083	2.7083
C4	1.4531	4.7812	6.0643		2.4111	3.7063	1.0922	6.8283	6.3267	6.3267	1.1006	1.1006	2.7083	2.7083	3.9684	3.9684
C5	1.4537	2.3734	3.7063	2.4111		1.5248	3.3245	4.4205	4.0838	4.0838	2.7084	2.7084	1.0992	1.0992	2.1562	2.1562
C6	2.3734	1.4537	2.4111	3.7063	1.5248		4.4205	3.3245	2.7084	2.7084	4.0838	4.0838	2.1562	2.1562	1.0992	1.0992
H7	2.0473	5.6412	6.8283	1.0922	3.3245	4.4205		7.6721	7.0063	7.0063	1.7871	1.7871	3.6850	3.6850	4.5329	4.5329
H8	5.6412	2.0473	1.0922	6.8283	4.4205	3.3245	7.6721		1.7871	1.7871	7.0063	7.0063	4.5329	4.5329	3.6850	3.6850
H9	4.9914	2.1261	1.1006	6.3267	4.0838	2.7084	7.0063	1.7871		1.7836	6.5207	6.7603	4.2325	4.5925	2.5405	3.1035
H10	4.9914	2.1261	1.1006	6.3267	4.0838	2.7084	7.0063	1.7871	1.7836		6.7603	6.5207	4.5925	4.2325	3.1035	2.5405
H11	2.1261	4.9914	6.3267	1.1006	2.7084	4.0838	1.7871	7.0063	6.5207	6.7603		1.7836	2.5405	3.1035	4.2325	4.5925
H12	2.1261	4.9914	6.3267	1.1006	2.7084	4.0838	1.7871	7.0063	6.7603	6.5207	1.7836		3.1035	2.5405	4.5925	4.2325
H13	2.1258	2.6001	3.9684	2.7083	1.0992	2.1562	3.6850	4.5329	4.2325	4.5925	2.5405	3.1035		1.7813	2.4934	3.0643
H14	2.1258	2.6001	3.9684	2.7083	1.0992	2.1562	3.6850	4.5329	4.5925	4.2325	3.1035	2.5405	1.7813		3.0643	2.4934
H15	2.6001	2.1258	2.7083	3.9684	2.1562	1.0992	4.5329	3.6850	2.5405	3.1035	4.2325	4.5925	2.4934	3.0643		1.7813
H16	2.6001	2.1258	2.7083	3.9684	2.1562	1.0992	4.5329	3.6850	3.1035	2.5405	4.5925	4.2325	3.0643	2.4934	1.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C4	H7	106.222	O1	C4	H11	111.985
O1	C4	H12	111.985	O1	C5	C6	105.637
O1	C5	H13	112.001	O1	C5	H14	112.001
O2	C3	H8	106.222	O2	C3	H9	111.985
O2	C3	H10	111.985	O2	C6	C5	105.637
O2	C6	H15	112.001	O2	C6	H16	112.001
C3	O2	C6	112.084	C4	O1	C5	112.084
C5	C6	H15	109.449	C5	C6	H16	109.449
C6	C5	H13	109.449	C6	C5	H14	109.449
H7	C4	H11	109.170	H7	C4	H12	109.170
H8	C3	H9	109.170	H8	C3	H10	109.170
H9	C3	H10	108.244	H11	C4	H12	108.244
H13	C5	H14	108.251	H15	C6	H16	108.251

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

using model chemistry: B3LYP/3-21G

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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Number	Element	Mulliken	ESP
1	O	-0.492	-0.391
2	O	-0.492	-0.388
3	C	-0.308	-0.023
4	C	-0.308	-0.030
5	C	-0.128	0.135
6	C	-0.128	0.103
7	H	0.204	0.093
8	H	0.204	0.091
9	H	0.175	0.056
10	H	0.175	0.056
11	H	0.175	0.057
12	H	0.175	0.057
13	H	0.187	0.042
14	H	0.187	0.042
15	H	0.187	0.049
16	H	0.187	0.049

	x	y	z
x	7.308	1.537	0.000
y	1.537	8.544	0.000
z	0.000	0.000	6.130

<r²>	276.857
(<r²>)^1/2	16.639

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

using model chemistry: B3LYP/3-21G

States and conformations

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