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	hartrees
Energy at 0K	-307.410650
Energy at 298.15K	-307.421677
HF Energy	-307.410650
Nuclear repulsion energy	263.227520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3019	2982	0.00
2	A_g	2898	2863	0.00
3	A_g	1431	1413	0.00
4	A_g	1361	1344	0.00
5	A_g	1284	1268	0.00
6	A_g	1102	1089	0.00
7	A_g	995	983	0.00
8	A_g	826	816	0.00
9	A_g	424	419	0.00
10	A_g	403	398	0.00
11	A_u	3018	2981	86.61
12	A_u	2891	2856	54.40
13	A_u	1420	1403	1.81
14	A_u	1333	1317	12.78
15	A_u	1236	1222	33.06
16	A_u	1100	1086	167.53
17	A_u	1065	1052	7.19
18	A_u	870	860	17.42
19	A_u	245	242	0.74
20	B_g	3018	2981	0.00
21	B_g	2905	2870	0.00
22	B_g	1420	1403	0.00
23	B_g	1306	1291	0.00
24	B_g	1193	1179	0.00
25	B_g	1090	1077	0.00
26	B_g	832	821	0.00
27	B_g	474	468	0.00
28	B_u	3018	2981	40.32
29	B_u	2908	2873	169.38
30	B_u	1425	1408	15.32
31	B_u	1352	1336	1.77
32	B_u	1270	1255	9.09
33	B_u	1032	1019	8.37
34	B_u	863	852	64.63
35	B_u	586	578	11.81
36	B_u	256	253	15.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.761	1.173
C2	0.000	0.761	-1.173
C3	0.000	-0.761	1.173
C4	0.000	-0.761	-1.173
O5	-0.642	-1.267	0.000
O6	0.642	1.267	0.000
H7	-1.043	1.130	1.218
H8	-1.043	1.130	-1.218
H9	1.043	-1.130	-1.218
H10	1.043	-1.130	1.218
H11	0.555	1.159	-2.035
H12	0.555	1.159	2.035
H13	-0.555	-1.159	-2.035
H14	-0.555	-1.159	2.035

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3462	1.5229	2.7971	2.4296	1.4298	1.1073	2.6345	3.2220	2.1603	3.2799	1.0994	3.7800	2.1770
C2	2.3462		2.7971	1.5229	2.4296	1.4298	2.6345	1.1073	2.1603	3.2220	1.0994	3.2799	2.1770	3.7800
C3	1.5229	2.7971		2.3462	1.4298	2.4296	2.1603	3.2220	2.6345	1.1073	3.7800	2.1770	3.2799	1.0994
C4	2.7971	1.5229	2.3462		1.4298	2.4296	3.2220	2.1603	1.1073	2.6345	2.1770	3.7800	1.0994	3.2799
O5	2.4296	2.4296	1.4298	1.4298		2.8409	2.7179	2.7179	2.0842	2.0842	3.3852	3.3852	2.0397	2.0397
O6	1.4298	1.4298	2.4296	2.4296	2.8409		2.0842	2.0842	2.7179	2.7179	2.0397	2.0397	3.3852	3.3852
H7	1.1073	2.6345	2.1603	3.2220	2.7179	2.0842		2.4357	3.9232	3.0755	3.6243	1.7950	4.0073	2.4790
H8	2.6345	1.1073	3.2220	2.1603	2.7179	2.0842	2.4357		3.0755	3.9232	1.7950	3.6243	2.4790	4.0073
H9	3.2220	2.1603	2.6345	1.1073	2.0842	2.7179	3.9232	3.0755		2.4357	2.4790	4.0073	1.7950	3.6243
H10	2.1603	3.2220	1.1073	2.6345	2.0842	2.7179	3.0755	3.9232	2.4357		4.0073	2.4790	3.6243	1.7950
H11	3.2799	1.0994	3.7800	2.1770	3.3852	2.0397	3.6243	1.7950	2.4790	4.0073		4.0700	2.5701	4.8135
H12	1.0994	3.2799	2.1770	3.7800	3.3852	2.0397	1.7950	3.6243	4.0073	2.4790	4.0700		4.8135	2.5701
H13	3.7800	2.1770	3.2799	1.0994	2.0397	3.3852	4.0073	2.4790	1.7950	3.6243	2.5701	4.8135		4.0700
H14	2.1770	3.7800	1.0994	3.2799	2.0397	3.3852	2.4790	4.0073	3.6243	1.7950	4.8135	2.5701	4.0700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.701	C1	C3	H10	109.419
C1	C3	H14	111.211	C1	O6	C2	110.261
C2	C4	O5	110.701	C2	C4	H9	109.419
C2	C4	H13	111.211	C3	C1	O6	110.701
C3	C1	H7	109.419	C3	C1	H12	111.211
C3	O5	C4	110.261	C4	C2	O6	110.701
C4	C2	H8	109.419	C4	C2	H11	111.211
O5	C3	H10	109.818	O5	C3	H14	106.779
O5	C4	H9	109.818	O5	C4	H13	106.779
O6	C1	H7	109.818	O6	C1	H12	106.779
O6	C2	H8	109.818	O6	C2	H11	106.779
H7	C1	H12	108.862	H8	C2	H11	108.862
H9	C4	H13	108.862	H10	C3	H14	108.862

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.005
2	C	0.005
3	C	0.005
4	C	0.005
5	O	-0.266
6	O	-0.266
7	H	0.051
8	H	0.051
9	H	0.051
10	H	0.051
11	H	0.077
12	H	0.077
13	H	0.077
14	H	0.077

	x	y	z
x	7.718	-0.168	0.000
y	-0.168	8.202	0.000
z	0.000	0.000	9.793

<r²>	140.913
(<r²>)^1/2	11.871

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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