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	hartrees
Energy at 0K	-307.564210
Energy at 298.15K	-307.575464
HF Energy	-307.564210
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3144	2982	0.00
2	A_g	3019	2863	0.00
3	A_g	1532	1453	0.00
4	A_g	1456	1381	0.00
5	A_g	1357	1287	0.00
6	A_g	1167	1107	0.00
7	A_g	1055	1001	0.00
8	A_g	875	830	0.00
9	A_g	449	426	0.00
10	A_g	425	403	0.00
11	A_u	3142	2980	94.00
12	A_u	3013	2858	46.20
13	A_u	1514	1436	0.09
14	A_u	1420	1347	30.56
15	A_u	1310	1243	62.18
16	A_u	1202	1140	172.01
17	A_u	1128	1070	2.06
18	A_u	915	868	15.79
19	A_u	243	230	1.23
20	B_g	3141	2980	0.00
21	B_g	3023	2867	0.00
22	B_g	1511	1433	0.00
23	B_g	1384	1313	0.00
24	B_g	1263	1198	0.00
25	B_g	1196	1135	0.00
26	B_g	880	834	0.00
27	B_g	494	468	0.00
28	B_u	3143	2981	57.06
29	B_u	3027	2871	176.30
30	B_u	1526	1447	12.33
31	B_u	1440	1366	5.22
32	B_u	1345	1276	11.07
33	B_u	1087	1031	10.28
34	B_u	929	881	70.68
35	B_u	617	585	13.84
36	B_u	278	263	19.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.760	1.164
C2	0.000	0.760	-1.164
C3	0.000	-0.760	1.164
C4	0.000	-0.760	-1.164
O5	-0.640	-1.256	0.000
O6	0.640	1.256	0.000
H7	-1.037	1.128	1.205
H8	-1.037	1.128	-1.205
H9	1.037	-1.128	-1.205
H10	1.037	-1.128	1.205
H11	0.552	1.157	-2.020
H12	0.552	1.157	2.020
H13	-0.552	-1.157	-2.020
H14	-0.552	-1.157	2.020

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3272	1.5208	2.7801	2.4146	1.4177	1.1013	2.6121	3.2023	2.1551	3.2557	1.0936	3.7575	2.1716
C2	2.3272		2.7801	1.5208	2.4146	1.4177	2.6121	1.1013	2.1551	3.2023	1.0936	3.2557	2.1716	3.7575
C3	1.5208	2.7801		2.3272	1.4177	2.4146	2.1551	3.2023	2.6121	1.1013	3.7575	2.1716	3.2557	1.0936
C4	2.7801	1.5208	2.3272		1.4177	2.4146	3.2023	2.1551	1.1013	2.6121	2.1716	3.7575	1.0936	3.2557
O5	2.4146	2.4146	1.4177	1.4177		2.8199	2.7010	2.7010	2.0697	2.0697	3.3657	3.3657	2.0246	2.0246
O6	1.4177	1.4177	2.4146	2.4146	2.8199		2.0697	2.0697	2.7010	2.7010	2.0246	2.0246	3.3657	3.3657
H7	1.1013	2.6121	2.1551	3.2023	2.7010	2.0697		2.4107	3.8996	3.0652	3.5959	1.7861	3.9830	2.4745
H8	2.6121	1.1013	3.2023	2.1551	2.7010	2.0697	2.4107		3.0652	3.8996	1.7861	3.5959	2.4745	3.9830
H9	3.2023	2.1551	2.6121	1.1013	2.0697	2.7010	3.8996	3.0652		2.4107	2.4745	3.9830	1.7861	3.5959
H10	2.1551	3.2023	1.1013	2.6121	2.0697	2.7010	3.0652	3.8996	2.4107		3.9830	2.4745	3.5959	1.7861
H11	3.2557	1.0936	3.7575	2.1716	3.3657	2.0246	3.5959	1.7861	2.4745	3.9830		4.0406	2.5642	4.7856
H12	1.0936	3.2557	2.1716	3.7575	3.3657	2.0246	1.7861	3.5959	3.9830	2.4745	4.0406		4.7856	2.5642
H13	3.7575	2.1716	3.2557	1.0936	2.0246	3.3657	3.9830	2.4745	1.7861	3.5959	2.5642	4.7856		4.0406
H14	2.1716	3.7575	1.0936	3.2557	2.0246	3.3657	2.4745	3.9830	3.5959	1.7861	4.7856	2.5642	4.0406

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.468	C1	C3	H10	109.513
C1	C3	H14	111.280	C1	O6	C2	110.325
C2	C4	O5	110.468	C2	C4	H9	109.513
C2	C4	H13	111.280	C3	C1	O6	110.468
C3	C1	H7	109.513	C3	C1	H12	111.280
C3	O5	C4	110.325	C4	C2	O6	110.468
C4	C2	H8	109.513	C4	C2	H11	111.280
O5	C3	H10	109.860	O5	C3	H14	106.744
O5	C4	H9	109.860	O5	C4	H13	106.744
O6	C1	H7	109.860	O6	C1	H12	106.744
O6	C2	H8	109.860	O6	C2	H11	106.744
H7	C1	H12	108.926	H8	C2	H11	108.926
H9	C4	H13	108.926	H10	C3	H14	108.926

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

using model chemistry: wB97X-D/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	-0.081
2	C	-0.081
3	C	-0.081
4	C	-0.081
5	O	-0.479
6	O	-0.479
7	H	0.149
8	H	0.149
9	H	0.149
10	H	0.149
11	H	0.172
12	H	0.172
13	H	0.172
14	H	0.172

	x	y	z
x	6.324	-0.161	0.000
y	-0.161	6.411	0.000
z	0.000	0.000	8.093

<r²>	138.800
(<r²>)^1/2	11.781

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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