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	hartrees
Energy at 0K	-307.355941
Energy at 298.15K	-307.366986
Nuclear repulsion energy	262.955678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3023	2991	0.00
2	A_g	2895	2865	0.00
3	A_g	1447	1432	0.00
4	A_g	1378	1363	0.00
5	A_g	1300	1287	0.00
6	A_g	1110	1098	0.00
7	A_g	995	985	0.00
8	A_g	826	818	0.00
9	A_g	424	420	0.00
10	A_g	411	407	0.00
11	A_u	3021	2990	106.14
12	A_u	2886	2856	56.77
13	A_u	1434	1419	1.91
14	A_u	1346	1332	19.38
15	A_u	1249	1236	32.22
16	A_u	1101	1090	165.01
17	A_u	1076	1065	11.21
18	A_u	870	861	17.26
19	A_u	240	238	1.15
20	B_g	3021	2989	0.00
21	B_g	2899	2868	0.00
22	B_g	1433	1418	0.00
23	B_g	1317	1303	0.00
24	B_g	1210	1197	0.00
25	B_g	1092	1080	0.00
26	B_g	837	829	0.00
27	B_g	469	464	0.00
28	B_u	3021	2990	59.14
29	B_u	2904	2874	216.51
30	B_u	1441	1426	16.78
31	B_u	1367	1352	2.86
32	B_u	1288	1274	8.63
33	B_u	1038	1027	9.01
34	B_u	867	858	68.34
35	B_u	588	582	10.98
36	B_u	265	262	16.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.763	1.170
C2	0.000	0.763	-1.170
C3	0.000	-0.763	1.170
C4	0.000	-0.763	-1.170
O5	-0.647	-1.271	0.000
O6	0.647	1.271	0.000
H7	-1.047	1.132	1.213
H8	-1.047	1.132	-1.213
H9	1.047	-1.132	-1.213
H10	1.047	-1.132	1.213
H11	0.555	1.163	-2.033
H12	0.555	1.163	2.033
H13	-0.555	-1.163	-2.033
H14	-0.555	-1.163	2.033

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3394	1.5253	2.7928	2.4335	1.4302	1.1109	2.6288	3.2191	2.1648	3.2749	1.1015	3.7781	2.1823
C2	2.3394		2.7928	1.5253	2.4335	1.4302	2.6288	1.1109	2.1648	3.2191	1.1015	3.2749	2.1823	3.7781
C3	1.5253	2.7928		2.3394	1.4302	2.4335	2.1648	3.2191	2.6288	1.1109	3.7781	2.1823	3.2749	1.1015
C4	2.7928	1.5253	2.3394		1.4302	2.4335	3.2191	2.1648	1.1109	2.6288	2.1823	3.7781	1.1015	3.2749
O5	2.4335	2.4335	1.4302	1.4302		2.8522	2.7208	2.7208	2.0885	2.0885	3.3915	3.3915	2.0378	2.0378
O6	1.4302	1.4302	2.4335	2.4335	2.8522		2.0885	2.0885	2.7208	2.7208	2.0378	2.0378	3.3915	3.3915
H7	1.1109	2.6288	2.1648	3.2191	2.7208	2.0885		2.4264	3.9235	3.0833	3.6198	1.7995	4.0058	2.4863
H8	2.6288	1.1109	3.2191	2.1648	2.7208	2.0885	2.4264		3.0833	3.9235	1.7995	3.6198	2.4863	4.0058
H9	3.2191	2.1648	2.6288	1.1109	2.0885	2.7208	3.9235	3.0833		2.4264	2.4863	4.0058	1.7995	3.6198
H10	2.1648	3.2191	1.1109	2.6288	2.0885	2.7208	3.0833	3.9235	2.4264		4.0058	2.4863	3.6198	1.7995
H11	3.2749	1.1015	3.7781	2.1823	3.3915	2.0378	3.6198	1.7995	2.4863	4.0058		4.0658	2.5778	4.8141
H12	1.1015	3.2749	2.1823	3.7781	3.3915	2.0378	1.7995	3.6198	4.0058	2.4863	4.0658		4.8141	2.5778
H13	3.7781	2.1823	3.2749	1.1015	2.0378	3.3915	4.0058	2.4863	1.7995	3.6198	2.5778	4.8141		4.0658
H14	2.1823	3.7781	1.1015	3.2749	2.0378	3.3915	2.4863	4.0058	3.6198	1.7995	4.8141	2.5778	4.0658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.808	C1	C3	H10	109.397
C1	C3	H14	111.337	C1	O6	C2	109.748
C2	C4	O5	110.808	C2	C4	H9	109.397
C2	C4	H13	111.337	C3	C1	O6	110.808
C3	C1	H7	109.397	C3	C1	H12	111.337
C3	O5	C4	109.748	C4	C2	O6	110.808
C4	C2	H8	109.397	C4	C2	H11	111.337
O5	C3	H10	109.913	O5	C3	H14	106.485
O5	C4	H9	109.913	O5	C4	H13	106.485
O6	C1	H7	109.913	O6	C1	H12	106.485
O6	C2	H8	109.913	O6	C2	H11	106.485
H7	C1	H12	108.846	H8	C2	H11	108.846
H9	C4	H13	108.846	H10	C3	H14	108.846

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

using model chemistry: PBEPBE/6-311G*

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	-0.262
2	C	-0.262
3	C	-0.262
4	C	-0.262
5	O	-0.288
6	O	-0.288
7	H	0.196
8	H	0.196
9	H	0.196
10	H	0.196
11	H	0.209
12	H	0.209
13	H	0.209
14	H	0.209

	x	y	z
x	7.066	-0.255	0.000
y	-0.255	7.364	0.000
z	0.000	0.000	9.083

<r²>	141.020
(<r²>)^1/2	11.875

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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