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	hartrees
Energy at 0K	-303.551143
Energy at 298.15K	-303.561680
Nuclear repulsion energy	253.114781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3279	3033	0.00
2	A_g	3130	2896	0.00
3	A_g	1584	1465	0.00
4	A_g	1440	1333	0.00
5	A_g	1337	1237	0.00
6	A_g	1133	1048	0.00
7	A_g	995	920	0.00
8	A_g	832	770	0.00
9	A_g	456	422	0.00
10	A_g	376	348	0.00
11	A_u	3278	3032	2.71
12	A_u	3131	2896	26.94
13	A_u	1580	1462	1.17
14	A_u	1408	1303	29.50
15	A_u	1273	1178	10.57
16	A_u	1102	1019	25.83
17	A_u	1085	1003	17.24
18	A_u	883	817	0.00
19	A_u	215	199	0.61
20	B_g	3281	3035	0.00
21	B_g	3139	2904	0.00
22	B_g	1577	1459	0.00
23	B_g	1366	1264	0.00
24	B_g	1226	1135	0.00
25	B_g	1116	1033	0.00
26	B_g	873	808	0.00
27	B_g	456	422	0.00
28	B_u	3282	3037	18.69
29	B_u	3139	2904	45.81
30	B_u	1578	1460	1.69
31	B_u	1450	1341	8.45
32	B_u	1311	1213	7.45
33	B_u	1059	980	7.07
34	B_u	889	823	6.74
35	B_u	586	542	4.06
36	B_u	268	248	11.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.250	-0.756	1.191
C2	0.250	-0.756	-1.191
C3	-0.250	0.756	1.191
C4	-0.250	0.756	-1.191
O5	0.250	1.512	0.000
O6	-0.250	-1.512	0.000
H7	1.373	-0.769	1.241
H8	1.373	-0.769	-1.241
H9	-1.373	0.769	-1.241
H10	-1.373	0.769	1.241
H11	-0.156	-1.292	-2.084
H12	-0.156	-1.292	2.084
H13	0.156	1.292	-2.084
H14	0.156	1.292	2.084

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3826	1.5938	2.8665	2.5625	1.4972	1.1239	2.6793	3.2987	2.2284	3.3433	1.1174	3.8640	2.2364
C2	2.3826		2.8665	1.5938	2.5625	1.4972	2.6793	1.1239	2.2284	3.2987	1.1174	3.3433	2.2364	3.8640
C3	1.5938	2.8665		2.3826	1.4972	2.5625	2.2284	3.2987	2.6793	1.1239	3.8640	2.2364	3.3433	1.1174
C4	2.8665	1.5938	2.3826		1.4972	2.5625	3.2987	2.2284	1.1239	2.6793	2.2364	3.8640	1.1174	3.3433
O5	2.5625	2.5625	1.4972	1.4972		3.0658	2.8294	2.8294	2.1749	2.1749	3.5173	3.5173	2.0974	2.0974
O6	1.4972	1.4972	2.5625	2.5625	3.0658		2.1749	2.1749	2.8294	2.8294	2.0974	2.0974	3.5173	3.5173
H7	1.1239	2.6793	2.2284	3.2987	2.8294	2.1749		2.4828	4.0090	3.1476	3.6972	1.8227	4.0969	2.5373
H8	2.6793	1.1239	3.2987	2.2284	2.8294	2.1749	2.4828		3.1476	4.0090	1.8227	3.6972	2.5373	4.0969
H9	3.2987	2.2284	2.6793	1.1239	2.1749	2.8294	4.0090	3.1476		2.4828	2.5373	4.0969	1.8227	3.6972
H10	2.2284	3.2987	1.1239	2.6793	2.1749	2.8294	3.1476	4.0090	2.4828		4.0969	2.5373	3.6972	1.8227
H11	3.3433	1.1174	3.8640	2.2364	3.5173	2.0974	3.6972	1.8227	2.5373	4.0969		4.1674	2.6027	4.9134
H12	1.1174	3.3433	2.2364	3.8640	3.5173	2.0974	1.8227	3.6972	4.0969	2.5373	4.1674		4.9134	2.6027
H13	3.8640	2.2364	3.3433	1.1174	2.0974	3.5173	4.0969	2.5373	1.8227	3.6972	2.6027	4.9134		4.1674
H14	2.2364	3.8640	1.1174	3.3433	2.0974	3.5173	2.5373	4.0969	3.6972	1.8227	4.9134	2.6027	4.1674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	111.966	C1	C3	H10	108.932
C1	C3	H14	109.911	C1	O6	C2	105.445
C2	C4	O5	111.966	C2	C4	H9	108.932
C2	C4	H13	109.911	C3	C1	O6	111.966
C3	C1	H7	108.932	C3	C1	H12	109.911
C3	O5	C4	105.445	C4	C2	O6	111.966
C4	C2	H8	108.932	C4	C2	H11	109.911
O5	C3	H10	111.358	O5	C3	H14	105.771
O5	C4	H9	111.358	O5	C4	H13	105.771
O6	C1	H7	111.358	O6	C1	H12	105.771
O6	C2	H8	111.358	O6	C2	H11	105.771
H7	C1	H12	108.825	H8	C2	H11	108.825
H9	C4	H13	108.825	H10	C3	H14	108.825

All results from a given calculation for C₄H₈O₂ (1,4-Dioxane)

using model chemistry: BLYP/STO-3G

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
1	C	-0.061
2	C	-0.061
3	C	-0.061
4	C	-0.061
5	O	-0.169
6	O	-0.169
7	H	0.067
8	H	0.067
9	H	0.067
10	H	0.067
11	H	0.078
12	H	0.078
13	H	0.078
14	H	0.078

	x	y	z
x	3.450	0.049	0.000
y	0.049	3.857	0.000
z	0.000	0.000	5.624

<r²>	148.367
(<r²>)^1/2	12.181

All results from a given calculation for C4H8O2 (1,4-Dioxane)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₄H₈O₂ (1,4-Dioxane)