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	hartrees
Energy at 0K	-307.682757
Energy at 298.15K	-307.693943
Nuclear repulsion energy	264.163202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3085	2977	0.00
2	A_g	2970	2866	0.00
3	A_g	1494	1442	0.00
4	A_g	1423	1373	0.00
5	A_g	1330	1283	0.00
6	A_g	1149	1108	0.00
7	A_g	1024	988	0.00
8	A_g	852	822	0.00
9	A_g	439	424	0.00
10	A_g	411	397	0.00
11	A_u	3083	2975	94.42
12	A_u	2962	2858	46.47
13	A_u	1479	1427	0.01
14	A_u	1394	1345	21.65
15	A_u	1282	1237	43.07
16	A_u	1149	1109	178.47
17	A_u	1112	1073	3.61
18	A_u	894	863	16.58
19	A_u	245	237	0.83
20	B_g	3083	2975	0.00
21	B_g	2973	2869	0.00
22	B_g	1478	1426	0.00
23	B_g	1363	1315	0.00
24	B_g	1239	1196	0.00
25	B_g	1141	1101	0.00
26	B_g	865	834	0.00
27	B_g	488	471	0.00
28	B_u	3084	2976	51.69
29	B_u	2979	2875	161.72
30	B_u	1488	1436	10.51
31	B_u	1415	1365	5.01
32	B_u	1321	1275	11.16
33	B_u	1068	1030	10.03
34	B_u	894	863	61.29
35	B_u	608	587	11.21
36	B_u	265	256	15.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.763	1.169
C2	0.000	0.763	-1.169
C3	0.000	-0.763	1.169
C4	0.000	-0.763	-1.169
O5	-0.632	-1.262	0.000
O6	0.632	1.262	0.000
H7	-1.039	1.129	1.226
H8	-1.039	1.129	-1.226
H9	1.039	-1.129	-1.226
H10	1.039	-1.129	1.226
H11	0.558	1.155	-2.025
H12	0.558	1.155	2.025
H13	-0.558	-1.155	-2.025
H14	-0.558	-1.155	2.025

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3375	1.5257	2.7913	2.4222	1.4194	1.1029	2.6360	3.2239	2.1589	3.2654	1.0945	3.7667	2.1732
C2	2.3375		2.7913	1.5257	2.4222	1.4194	2.6360	1.1029	2.1589	3.2239	1.0945	3.2654	2.1732	3.7667
C3	1.5257	2.7913		2.3375	1.4194	2.4222	2.1589	3.2239	2.6360	1.1029	3.7667	2.1732	3.2654	1.0945
C4	2.7913	1.5257	2.3375		1.4194	2.4222	3.2239	2.1589	1.1029	2.6360	2.1732	3.7667	1.0945	3.2654
O5	2.4222	2.4222	1.4194	1.4194		2.8234	2.7181	2.7181	2.0765	2.0765	3.3705	3.3705	2.0287	2.0287
O6	1.4194	1.4194	2.4222	2.4222	2.8234		2.0765	2.0765	2.7181	2.7181	2.0287	2.0287	3.3705	3.3705
H7	1.1029	2.6360	2.1589	3.2239	2.7181	2.0765		2.4523	3.9278	3.0682	3.6219	1.7856	4.0019	2.4669
H8	2.6360	1.1029	3.2239	2.1589	2.7181	2.0765	2.4523		3.0682	3.9278	1.7856	3.6219	2.4669	4.0019
H9	3.2239	2.1589	2.6360	1.1029	2.0765	2.7181	3.9278	3.0682		2.4523	2.4669	4.0019	1.7856	3.6219
H10	2.1589	3.2239	1.1029	2.6360	2.0765	2.7181	3.0682	3.9278	2.4523		4.0019	2.4669	3.6219	1.7856
H11	3.2654	1.0945	3.7667	2.1732	3.3705	2.0287	3.6219	1.7856	2.4669	4.0019		4.0491	2.5661	4.7937
H12	1.0945	3.2654	2.1732	3.7667	3.3705	2.0287	1.7856	3.6219	4.0019	2.4669	4.0491		4.7937	2.5661
H13	3.7667	2.1732	3.2654	1.0945	2.0287	3.3705	4.0019	2.4669	1.7856	3.6219	2.5661	4.7937		4.0491
H14	2.1732	3.7667	1.0945	3.2654	2.0287	3.3705	2.4669	4.0019	3.6219	1.7856	4.7937	2.5661	4.0491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.611	C1	C3	H10	109.385
C1	C3	H14	111.012	C1	O6	C2	110.855
C2	C4	O5	110.611	C2	C4	H9	109.385
C2	C4	H13	111.012	C3	C1	O6	110.611
C3	C1	H7	109.385	C3	C1	H12	111.012
C3	O5	C4	110.855	C4	C2	O6	110.611
C4	C2	H8	109.385	C4	C2	H11	111.012
O5	C3	H10	110.195	O5	C3	H14	106.896
O5	C4	H9	110.195	O5	C4	H13	106.896
O6	C1	H7	110.195	O6	C1	H12	106.896
O6	C2	H8	110.195	O6	C2	H11	106.896
H7	C1	H12	108.699	H8	C2	H11	108.699
H9	C4	H13	108.699	H10	C3	H14	108.699

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.076
2	C	-0.076
3	C	-0.076
4	C	-0.076
5	O	-0.248
6	O	-0.248
7	H	0.093
8	H	0.093
9	H	0.093
10	H	0.093
11	H	0.107
12	H	0.107
13	H	0.107
14	H	0.107

	x	y	z
x	6.568	-0.132	0.000
y	-0.132	6.887	0.000
z	0.000	0.000	8.604

<r²>	139.728
(<r²>)^1/2	11.821

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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