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	hartrees
Energy at 0K	-307.293284
Energy at 298.15K	-307.304339
Nuclear repulsion energy	262.732698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3030	2989	0.00
2	A_g	2905	2865	0.00
3	A_g	1449	1429	0.00
4	A_g	1382	1363	0.00
5	A_g	1294	1277	0.00
6	A_g	1110	1095	0.00
7	A_g	1000	986	0.00
8	A_g	833	822	0.00
9	A_g	426	420	0.00
10	A_g	411	405	0.00
11	A_u	3029	2987	86.53
12	A_u	2898	2858	53.69
13	A_u	1434	1415	0.12
14	A_u	1349	1331	24.32
15	A_u	1245	1228	34.47
16	A_u	1114	1099	169.25
17	A_u	1077	1062	2.65
18	A_u	873	861	14.82
19	A_u	247	243	1.03
20	B_g	3029	2987	0.00
21	B_g	2909	2869	0.00
22	B_g	1433	1413	0.00
23	B_g	1313	1295	0.00
24	B_g	1202	1186	0.00
25	B_g	1104	1089	0.00
26	B_g	841	830	0.00
27	B_g	472	465	0.00
28	B_u	3029	2988	52.09
29	B_u	2914	2874	173.76
30	B_u	1442	1423	12.80
31	B_u	1367	1348	4.24
32	B_u	1282	1265	8.45
33	B_u	1040	1025	8.90
34	B_u	874	862	58.98
35	B_u	586	578	11.09
36	B_u	265	262	15.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.764	1.170
C2	0.000	0.764	-1.170
C3	0.000	-0.764	1.170
C4	0.000	-0.764	-1.170
O5	-0.649	-1.271	0.000
O6	0.649	1.271	0.000
H7	-1.049	1.131	1.218
H8	-1.049	1.131	-1.218
H9	1.049	-1.131	-1.218
H10	1.049	-1.131	1.218
H11	0.555	1.161	-2.037
H12	0.555	1.161	2.037
H13	-0.555	-1.161	-2.037
H14	-0.555	-1.161	2.037

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3397	1.5282	2.7946	2.4353	1.4305	1.1124	2.6338	3.2238	2.1664	3.2785	1.1033	3.7813	2.1833
C2	2.3397		2.7946	1.5282	2.4353	1.4305	2.6338	1.1124	2.1664	3.2238	1.1033	3.2785	2.1833	3.7813
C3	1.5282	2.7946		2.3397	1.4305	2.4353	2.1664	3.2238	2.6338	1.1124	3.7813	2.1833	3.2785	1.1033
C4	2.7946	1.5282	2.3397		1.4305	2.4353	3.2238	2.1664	1.1124	2.6338	2.1833	3.7813	1.1033	3.2785
O5	2.4353	2.4353	1.4305	1.4305		2.8537	2.7224	2.7224	2.0942	2.0942	3.3931	3.3931	2.0419	2.0419
O6	1.4305	1.4305	2.4353	2.4353	2.8537		2.0942	2.0942	2.7224	2.7224	2.0419	2.0419	3.3931	3.3931
H7	1.1124	2.6338	2.1664	3.2238	2.7224	2.0942		2.4359	3.9308	3.0850	3.6287	1.8012	4.0115	2.4837
H8	2.6338	1.1124	3.2238	2.1664	2.7224	2.0942	2.4359		3.0850	3.9308	1.8012	3.6287	2.4837	4.0115
H9	3.2238	2.1664	2.6338	1.1124	2.0942	2.7224	3.9308	3.0850		2.4359	2.4837	4.0115	1.8012	3.6287
H10	2.1664	3.2238	1.1124	2.6338	2.0942	2.7224	3.0850	3.9308	2.4359		4.0115	2.4837	3.6287	1.8012
H11	3.2785	1.1033	3.7813	2.1833	3.3931	2.0419	3.6287	1.8012	2.4837	4.0115		4.0736	2.5742	4.8188
H12	1.1033	3.2785	2.1833	3.7813	3.3931	2.0419	1.8012	3.6287	4.0115	2.4837	4.0736		4.8188	2.5742
H13	3.7813	2.1833	3.2785	1.1033	2.0419	3.3931	4.0115	2.4837	1.8012	3.6287	2.5742	4.8188		4.0736
H14	2.1833	3.7813	1.1033	3.2785	2.0419	3.3931	2.4837	4.0115	3.6287	1.8012	4.8188	2.5742	4.0736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.749	C1	C3	H10	109.244
C1	C3	H14	111.105	C1	O6	C2	109.734
C2	C4	O5	110.749	C2	C4	H9	109.244
C2	C4	H13	111.105	C3	C1	O6	110.749
C3	C1	H7	109.244	C3	C1	H12	111.105
C3	O5	C4	109.734	C4	C2	O6	110.749
C4	C2	H8	109.244	C4	C2	H11	111.105
O5	C3	H10	110.261	O5	C3	H14	106.678
O5	C4	H9	110.261	O5	C4	H13	106.678
O6	C1	H7	110.261	O6	C1	H12	106.678
O6	C2	H8	110.261	O6	C2	H11	106.678
H7	C1	H12	108.761	H8	C2	H11	108.761
H9	C4	H13	108.761	H10	C3	H14	108.761

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

using model chemistry: PBEPBE/6-31G**

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	-0.009
2	C	-0.009
3	C	-0.009
4	C	-0.009
5	O	-0.432
6	O	-0.432
7	H	0.106
8	H	0.106
9	H	0.106
10	H	0.106
11	H	0.119
12	H	0.119
13	H	0.119
14	H	0.119

	x	y	z
x	6.624	-0.136	0.000
y	-0.136	6.892	0.000
z	0.000	0.000	8.759

<r²>	140.841
(<r²>)^1/2	11.868

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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