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	hartrees
Energy at 0K	-303.706517
Energy at 298.15K	-303.717293
Nuclear repulsion energy	256.118216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3396	3030	0.00
2	A_g	3256	2906	0.00
3	A_g	1636	1460	0.00
4	A_g	1500	1339	0.00
5	A_g	1386	1237	0.00
6	A_g	1179	1052	0.00
7	A_g	1060	946	0.00
8	A_g	880	786	0.00
9	A_g	478	426	0.00
10	A_g	389	347	0.00
11	A_u	3395	3029	0.81
12	A_u	3257	2907	17.82
13	A_u	1631	1455	0.89
14	A_u	1469	1311	29.45
15	A_u	1322	1180	11.61
16	A_u	1190	1062	34.73
17	A_u	1133	1011	0.27
18	A_u	935	834	0.20
19	A_u	222	198	0.76
20	B_g	3398	3032	0.00
21	B_g	3263	2912	0.00
22	B_g	1627	1452	0.00
23	B_g	1424	1271	0.00
24	B_g	1276	1139	0.00
25	B_g	1199	1070	0.00
26	B_g	909	811	0.00
27	B_g	475	424	0.00
28	B_u	3400	3034	12.34
29	B_u	3263	2912	30.00
30	B_u	1630	1454	2.24
31	B_u	1505	1343	6.83
32	B_u	1359	1213	9.19
33	B_u	1102	984	8.44
34	B_u	941	839	7.31
35	B_u	610	545	5.27
36	B_u	278	248	13.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.246	-0.749	1.178
C2	0.246	-0.749	-1.178
C3	-0.246	0.749	1.178
C4	-0.246	0.749	-1.178
O5	0.246	1.490	0.000
O6	-0.246	-1.490	0.000
H7	1.359	-0.765	1.228
H8	1.359	-0.765	-1.228
H9	-1.359	0.765	-1.228
H10	-1.359	0.765	1.228
H11	-0.157	-1.277	-2.067
H12	-0.157	-1.277	2.067
H13	0.157	1.277	-2.067
H14	0.157	1.277	2.067

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3570	1.5765	2.8356	2.5298	1.4765	1.1145	2.6519	3.2652	2.2070	3.3125	1.1089	3.8265	2.2134
C2	2.3570		2.8356	1.5765	2.5298	1.4765	2.6519	1.1145	2.2070	3.2652	1.1089	3.3125	2.2134	3.8265
C3	1.5765	2.8356		2.3570	1.4765	2.5298	2.2070	3.2652	2.6519	1.1145	3.8265	2.2134	3.3125	1.1089
C4	2.8356	1.5765	2.3570		1.4765	2.5298	3.2652	2.2070	1.1145	2.6519	2.2134	3.8265	1.1089	3.3125
O5	2.5298	2.5298	1.4765	1.4765		3.0197	2.7983	2.7983	2.1476	2.1476	3.4765	3.4765	2.0797	2.0797
O6	1.4765	1.4765	2.5298	2.5298	3.0197		2.1476	2.1476	2.7983	2.7983	2.0797	2.0797	3.4765	3.4765
H7	1.1145	2.6519	2.2070	3.2652	2.7983	2.1476		2.4567	3.9707	3.1195	3.6631	1.8064	4.0585	2.5133
H8	2.6519	1.1145	3.2652	2.2070	2.7983	2.1476	2.4567		3.1195	3.9707	1.8064	3.6631	2.5133	4.0585
H9	3.2652	2.2070	2.6519	1.1145	2.1476	2.7983	3.9707	3.1195		2.4567	2.5133	4.0585	1.8064	3.6631
H10	2.2070	3.2652	1.1145	2.6519	2.1476	2.7983	3.1195	3.9707	2.4567		4.0585	2.5133	3.6631	1.8064
H11	3.3125	1.1089	3.8265	2.2134	3.4765	2.0797	3.6631	1.8064	2.5133	4.0585		4.1336	2.5722	4.8686
H12	1.1089	3.3125	2.2134	3.8265	3.4765	2.0797	1.8064	3.6631	4.0585	2.5133	4.1336		4.8686	2.5722
H13	3.8265	2.2134	3.3125	1.1089	2.0797	3.4765	4.0585	2.5133	1.8064	3.6631	2.5722	4.8686		4.1336
H14	2.2134	3.8265	1.1089	3.3125	2.0797	3.4765	2.5133	4.0585	3.6631	1.8064	4.8686	2.5722	4.1336

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	111.875	C1	C3	H10	108.992
C1	C3	H14	109.798	C1	O6	C2	105.912
C2	C4	O5	111.875	C2	C4	H9	108.992
C2	C4	H13	109.798	C3	C1	O6	111.875
C3	C1	H7	108.992	C3	C1	H12	109.798
C3	O5	C4	105.912	C4	C2	O6	111.875
C4	C2	H8	108.992	C4	C2	H11	109.798
O5	C3	H10	111.196	O5	C3	H14	106.233
O5	C4	H9	111.196	O5	C4	H13	106.233
O6	C1	H7	111.196	O6	C1	H12	106.233
O6	C2	H8	111.196	O6	C2	H11	106.233
H7	C1	H12	108.669	H8	C2	H11	108.669
H9	C4	H13	108.669	H10	C3	H14	108.669

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

using model chemistry: B3LYP/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	-0.057
2	C	-0.057
3	C	-0.057
4	C	-0.057
5	O	-0.190
6	O	-0.190
7	H	0.070
8	H	0.070
9	H	0.070
10	H	0.070
11	H	0.082
12	H	0.082
13	H	0.082
14	H	0.082

	x	y	z
x	3.344	0.048	0.000
y	0.048	3.627	0.000
z	0.000	0.000	5.364

<r²>	145.483
(<r²>)^1/2	12.062

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

using model chemistry: B3LYP/STO-3G

States and conformations

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