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	hartrees
Energy at 0K	-307.427713
Energy at 298.15K	-307.421403
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3108	2984	0.00
2	A_g	2994	2875	0.00
3	A_g	1523	1462	0.00
4	A_g	1444	1387	0.00
5	A_g	1342	1289	0.00
6	A_g	1160	1114	0.00
7	A_g	1027	987	0.00
8	A_g	854	820	0.00
9	A_g	440	423	0.00
10	A_g	418	401	0.00
11	A_u	3105	2982	98.72
12	A_u	2986	2867	46.35
13	A_u	1508	1449	0.01
14	A_u	1411	1355	29.17
15	A_u	1295	1244	39.43
16	A_u	1155	1109	180.02
17	A_u	1123	1078	7.21
18	A_u	899	864	19.20
19	A_u	250	240	1.13
20	B_g	3105	2982	0.00
21	B_g	2996	2877	0.00
22	B_g	1507	1447	0.00
23	B_g	1377	1322	0.00
24	B_g	1251	1201	0.00
25	B_g	1149	1103	0.00
26	B_g	874	839	0.00
27	B_g	490	471	0.00
28	B_u	3106	2983	61.89
29	B_u	3003	2884	176.97
30	B_u	1517	1457	9.00
31	B_u	1433	1377	7.40
32	B_u	1331	1278	9.98
33	B_u	1074	1031	10.01
34	B_u	898	862	65.03
35	B_u	615	590	13.11
36	B_u	269	259	18.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.763	1.172
C2	0.000	0.763	-1.172
C3	0.000	-0.763	1.172
C4	0.000	-0.763	-1.172
O5	-0.636	-1.263	0.000
O6	0.636	1.263	0.000
H7	-1.038	1.131	1.225
H8	-1.038	1.131	-1.225
H9	1.038	-1.131	-1.225
H10	1.038	-1.131	1.225
H11	0.559	1.158	-2.026
H12	0.559	1.158	2.026
H13	-0.559	-1.158	-2.026
H14	-0.559	-1.158	2.026

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3432	1.5255	2.7960	2.4253	1.4240	1.1030	2.6381	3.2265	2.1603	3.2702	1.0950	3.7720	2.1754
C2	2.3432		2.7960	1.5255	2.4253	1.4240	2.6381	1.1030	2.1603	3.2265	1.0950	3.2702	2.1754	3.7720
C3	1.5255	2.7960		2.3432	1.4240	2.4253	2.1603	3.2265	2.6381	1.1030	3.7720	2.1754	3.2702	1.0950
C4	2.7960	1.5255	2.3432		1.4240	2.4253	3.2265	2.1603	1.1030	2.6381	2.1754	3.7720	1.0950	3.2702
O5	2.4253	2.4253	1.4240	1.4240		2.8288	2.7194	2.7194	2.0793	2.0793	3.3759	3.3759	2.0303	2.0303
O6	1.4240	1.4240	2.4253	2.4253	2.8288		2.0793	2.0793	2.7194	2.7194	2.0303	2.0303	3.3759	3.3759
H7	1.1030	2.6381	2.1603	3.2265	2.7194	2.0793		2.4509	3.9288	3.0706	3.6229	1.7871	4.0053	2.4719
H8	2.6381	1.1030	3.2265	2.1603	2.7194	2.0793	2.4509		3.0706	3.9288	1.7871	3.6229	2.4719	4.0053
H9	3.2265	2.1603	2.6381	1.1030	2.0793	2.7194	3.9288	3.0706		2.4509	2.4719	4.0053	1.7871	3.6229
H10	2.1603	3.2265	1.1030	2.6381	2.0793	2.7194	3.0706	3.9288	2.4509		4.0053	2.4719	3.6229	1.7871
H11	3.2702	1.0950	3.7720	2.1754	3.3759	2.0303	3.6229	1.7871	2.4719	4.0053		4.0523	2.5719	4.7996
H12	1.0950	3.2702	2.1754	3.7720	3.3759	2.0303	1.7871	3.6229	4.0053	2.4719	4.0523		4.7996	2.5719
H13	3.7720	2.1754	3.2702	1.0950	2.0303	3.3759	4.0053	2.4719	1.7871	3.6229	2.5719	4.7996		4.0523
H14	2.1754	3.7720	1.0950	3.2702	2.0303	3.3759	2.4719	4.0053	3.6229	1.7871	4.7996	2.5719	4.0523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.576	C1	C3	H10	109.496
C1	C3	H14	111.161	C1	O6	C2	110.716
C2	C4	O5	110.576	C2	C4	H9	109.496
C2	C4	H13	111.161	C3	C1	O6	110.576
C3	C1	H7	109.496	C3	C1	H12	111.161
C3	O5	C4	110.716	C4	C2	O6	110.576
C4	C2	H8	109.496	C4	C2	H11	111.161
O5	C3	H10	110.091	O5	C3	H14	106.682
O5	C4	H9	110.091	O5	C4	H13	106.682
O6	C1	H7	110.091	O6	C1	H12	106.682
O6	C2	H8	110.091	O6	C2	H11	106.682
H7	C1	H12	108.786	H8	C2	H11	108.786
H9	C4	H13	108.786	H10	C3	H14	108.786

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

using model chemistry: G3B3

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	CHELPG	ESP
1	C	-0.042	0.114	0.085
2	C	-0.042	0.114	0.085
3	C	-0.042	0.114	0.073
4	C	-0.042	0.114	0.073
5	O	-0.468	-0.377	-0.356
6	O	-0.468	-0.377	-0.362
7	H	0.130	0.035	0.046
8	H	0.130	0.035	0.046
9	H	0.130	0.035	0.049
10	H	0.130	0.035	0.049
11	H	0.146	0.039	0.052
12	H	0.146	0.039	0.052
13	H	0.146	0.039	0.054
14	H	0.146	0.039	0.054

<r²>	140.131
(<r²>)^1/2	11.838

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

using model chemistry: G3B3

States and conformations

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