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	hartrees
Energy at 0K	-307.671400
Energy at 298.15K	-307.682587
Nuclear repulsion energy	263.522606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3090	2997	0.00
2	A_g	2968	2879	0.00
3	A_g	1466	1422	0.00
4	A_g	1413	1370	0.00
5	A_g	1318	1278	0.00
6	A_g	1137	1103	0.00
7	A_g	1026	995	0.00
8	A_g	849	823	0.00
9	A_g	437	424	0.00
10	A_g	416	403	0.00
11	A_u	3088	2996	99.73
12	A_u	2960	2871	48.10
13	A_u	1450	1407	0.36
14	A_u	1381	1340	28.19
15	A_u	1271	1233	42.32
16	A_u	1149	1115	178.38
17	A_u	1098	1065	4.70
18	A_u	897	870	20.99
19	A_u	244	237	0.85
20	B_g	3087	2995	0.00
21	B_g	2970	2881	0.00
22	B_g	1448	1404	0.00
23	B_g	1343	1303	0.00
24	B_g	1225	1188	0.00
25	B_g	1134	1100	0.00
26	B_g	859	833	0.00
27	B_g	490	475	0.00
28	B_u	3088	2996	55.35
29	B_u	2976	2887	188.96
30	B_u	1460	1416	11.41
31	B_u	1397	1355	5.75
32	B_u	1306	1266	11.34
33	B_u	1062	1030	10.72
34	B_u	893	866	68.51
35	B_u	609	591	11.34
36	B_u	268	260	16.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.762	1.171
C2	0.000	0.762	-1.171
C3	0.000	-0.762	1.171
C4	0.000	-0.762	-1.171
O5	-0.637	-1.264	0.000
O6	0.637	1.264	0.000
H7	-1.045	1.131	1.225
H8	-1.045	1.131	-1.225
H9	1.045	-1.131	-1.225
H10	1.045	-1.131	1.225
H11	0.560	1.159	-2.032
H12	0.560	1.159	2.032
H13	-0.560	-1.159	-2.032
H14	-0.560	-1.159	2.032

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3418	1.5244	2.7942	2.4251	1.4241	1.1100	2.6399	3.2276	2.1634	3.2753	1.1011	3.7765	2.1787
C2	2.3418		2.7942	1.5244	2.4251	1.4241	2.6399	1.1100	2.1634	3.2276	1.1011	3.2753	2.1787	3.7765
C3	1.5244	2.7942		2.3418	1.4241	2.4251	2.1634	3.2276	2.6399	1.1100	3.7765	2.1787	3.2753	1.1011
C4	2.7942	1.5244	2.3418		1.4241	2.4251	3.2276	2.1634	1.1100	2.6399	2.1787	3.7765	1.1011	3.2753
O5	2.4251	2.4251	1.4241	1.4241		2.8302	2.7208	2.7208	2.0851	2.0851	3.3811	3.3811	2.0357	2.0357
O6	1.4241	1.4241	2.4251	2.4251	2.8302		2.0851	2.0851	2.7208	2.7208	2.0357	2.0357	3.3811	3.3811
H7	1.1100	2.6399	2.1634	3.2276	2.7208	2.0851		2.4498	3.9358	3.0805	3.6310	1.7973	4.0107	2.4762
H8	2.6399	1.1100	3.2276	2.1634	2.7208	2.0851	2.4498		3.0805	3.9358	1.7973	3.6310	2.4762	4.0107
H9	3.2276	2.1634	2.6399	1.1100	2.0851	2.7208	3.9358	3.0805		2.4498	2.4762	4.0107	1.7973	3.6310
H10	2.1634	3.2276	1.1100	2.6399	2.0851	2.7208	3.0805	3.9358	2.4498		4.0107	2.4762	3.6310	1.7973
H11	3.2753	1.1011	3.7765	2.1787	3.3811	2.0357	3.6310	1.7973	2.4762	4.0107		4.0631	2.5753	4.8105
H12	1.1011	3.2753	2.1787	3.7765	3.3811	2.0357	1.7973	3.6310	4.0107	2.4762	4.0631		4.8105	2.5753
H13	3.7765	2.1787	3.2753	1.1011	2.0357	3.3811	4.0107	2.4762	1.7973	3.6310	2.5753	4.8105		4.0631
H14	2.1787	3.7765	1.1011	3.2753	2.0357	3.3811	2.4762	4.0107	3.6310	1.7973	4.8105	2.5753	4.0631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.626	C1	C3	H10	109.409
C1	C3	H14	111.141	C1	O6	C2	110.617
C2	C4	O5	110.626	C2	C4	H9	109.409
C2	C4	H13	111.141	C3	C1	O6	110.626
C3	C1	H7	109.409	C3	C1	H12	111.141
C3	O5	C4	110.617	C4	C2	O6	110.626
C4	C2	H8	109.409	C4	C2	H11	111.141
O5	C3	H10	110.123	O5	C3	H14	106.746
O5	C4	H9	110.123	O5	C4	H13	106.746
O6	C1	H7	110.123	O6	C1	H12	106.746
O6	C2	H8	110.123	O6	C2	H11	106.746
H7	C1	H12	108.750	H8	C2	H11	108.750
H9	C4	H13	108.750	H10	C3	H14	108.750

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

using model chemistry: B3LYP/cc-pVDZ

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	0.146
2	C	0.146
3	C	0.146
4	C	0.146
5	O	-0.322
6	O	-0.322
7	H	0.004
8	H	0.004
9	H	0.004
10	H	0.004
11	H	0.012
12	H	0.012
13	H	0.012
14	H	0.012

	x	y	z
x	6.684	-0.216	0.000
y	-0.216	6.905	0.000
z	0.000	0.000	8.727

<r²>	140.413
(<r²>)^1/2	11.850

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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