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	hartrees
Energy at 0K	-307.659490
Energy at 298.15K	-307.670489
Nuclear repulsion energy	261.529028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3003	2994	0.00
2	A_g	2891	2883	0.00
3	A_g	1450	1445	0.00
4	A_g	1367	1363	0.00
5	A_g	1283	1279	0.00
6	A_g	1108	1105	0.00
7	A_g	966	963	0.00
8	A_g	800	798	0.00
9	A_g	425	424	0.00
10	A_g	397	396	0.00
11	A_u	3002	2993	102.11
12	A_u	2883	2875	53.39
13	A_u	1439	1435	0.53
14	A_u	1341	1337	14.09
15	A_u	1238	1234	26.32
16	A_u	1073	1070	11.27
17	A_u	1050	1047	166.77
18	A_u	854	851	22.38
19	A_u	237	236	0.74
20	B_g	3002	2993	0.00
21	B_g	2897	2888	0.00
22	B_g	1441	1436	0.00
23	B_g	1321	1317	0.00
24	B_g	1196	1193	0.00
25	B_g	1054	1051	0.00
26	B_g	828	825	0.00
27	B_g	475	474	0.00
28	B_u	3003	2994	52.04
29	B_u	2902	2893	189.93
30	B_u	1446	1442	10.76
31	B_u	1366	1362	2.25
32	B_u	1272	1268	8.41
33	B_u	1028	1025	8.44
34	B_u	830	828	61.93
35	B_u	594	592	12.72
36	B_u	252	251	15.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.765	1.186
C2	0.000	0.765	-1.186
C3	0.000	-0.765	1.186
C4	0.000	-0.765	-1.186
O5	-0.642	-1.276	0.000
O6	0.642	1.276	0.000
H7	-1.038	1.138	1.241
H8	-1.038	1.138	-1.241
H9	1.038	-1.138	-1.241
H10	1.038	-1.138	1.241
H11	0.567	1.160	-2.038
H12	0.567	1.160	2.038
H13	-0.567	-1.160	-2.038
H14	-0.567	-1.160	2.038

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3715	1.5301	2.8223	2.4465	1.4420	1.1048	2.6661	3.2544	2.1688	3.2966	1.0967	3.7969	2.1799
C2	2.3715		2.8223	1.5301	2.4465	1.4420	2.6661	1.1048	2.1688	3.2544	1.0967	3.2966	2.1799	3.7969
C3	1.5301	2.8223		2.3715	1.4420	2.4465	2.1688	3.2544	2.6661	1.1048	3.7969	2.1799	3.2966	1.0967
C4	2.8223	1.5301	2.3715		1.4420	2.4465	3.2544	2.1688	1.1048	2.6661	2.1799	3.7969	1.0967	3.2966
O5	2.4465	2.4465	1.4420	1.4420		2.8573	2.7437	2.7437	2.0937	2.0937	3.3982	3.3982	2.0424	2.0424
O6	1.4420	1.4420	2.4465	2.4465	2.8573		2.0937	2.0937	2.7437	2.7437	2.0424	2.0424	3.3982	3.3982
H7	1.1048	2.6661	2.1688	3.2544	2.7437	2.0937		2.4826	3.9571	3.0815	3.6508	1.7919	4.0318	2.4774
H8	2.6661	1.1048	3.2544	2.1688	2.7437	2.0937	2.4826		3.0815	3.9571	1.7919	3.6508	2.4774	4.0318
H9	3.2544	2.1688	2.6661	1.1048	2.0937	2.7437	3.9571	3.0815		2.4826	2.4774	4.0318	1.7919	3.6508
H10	2.1688	3.2544	1.1048	2.6661	2.0937	2.7437	3.0815	3.9571	2.4826		4.0318	2.4774	3.6508	1.7919
H11	3.2966	1.0967	3.7969	2.1799	3.3982	2.0424	3.6508	1.7919	2.4774	4.0318		4.0754	2.5816	4.8243
H12	1.0967	3.2966	2.1799	3.7969	3.3982	2.0424	1.7919	3.6508	4.0318	2.4774	4.0754		4.8243	2.5816
H13	3.7969	2.1799	3.2966	1.0967	2.0424	3.3982	4.0318	2.4774	1.7919	3.6508	2.5816	4.8243		4.0754
H14	2.1799	3.7969	1.0967	3.2966	2.0424	3.3982	2.4774	4.0318	3.6508	1.7919	4.8243	2.5816	4.0754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.766	C1	C3	H10	109.741
C1	C3	H14	111.098	C1	O6	C2	110.625
C2	C4	O5	110.766	C2	C4	H9	109.741
C2	C4	H13	111.098	C3	C1	O6	110.766
C3	C1	H7	109.741	C3	C1	H12	111.098
C3	O5	C4	110.625	C4	C2	O6	110.766
C4	C2	H8	109.741	C4	C2	H11	111.098
O5	C3	H10	109.877	O5	C3	H14	106.329
O5	C4	H9	109.877	O5	C4	H13	106.329
O6	C1	H7	109.877	O6	C1	H12	106.329
O6	C2	H8	109.877	O6	C2	H11	106.329
H7	C1	H12	108.962	H8	C2	H11	108.962
H9	C4	H13	108.962	H10	C3	H14	108.962

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	0.029
2	C	0.029
3	C	0.029
4	C	0.029
5	O	-0.299
6	O	-0.299
7	H	0.044
8	H	0.044
9	H	0.044
10	H	0.044
11	H	0.077
12	H	0.077
13	H	0.077
14	H	0.077

<r²>	142.685
(<r²>)^1/2	11.945

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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