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	hartrees
Energy at 0K	-307.667478
Energy at 298.15K	-307.678571
Nuclear repulsion energy	262.092163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3043	3034	28.88
2	A'	3018	3009	28.22
3	A'	3000	2991	30.82
4	A'	2958	2950	26.59
5	A'	2884	2875	113.43
6	A'	2831	2822	85.20
7	A'	1471	1466	4.99
8	A'	1458	1454	0.17
9	A'	1435	1431	4.14
10	A'	1364	1360	11.79
11	A'	1277	1273	4.89
12	A'	1166	1163	21.43
13	A'	1112	1109	82.94
14	A'	1060	1057	68.07
15	A'	960	957	36.44
16	A'	867	865	13.38
17	A'	800	797	16.17
18	A'	626	624	2.89
19	A'	479	478	0.36
20	A'	415	414	9.69
21	A'	258	257	1.58
22	A"	3016	3007	45.20
23	A"	2877	2868	20.09
24	A"	1457	1452	2.87
25	A"	1389	1384	8.23
26	A"	1340	1336	0.59
27	A"	1331	1327	0.03
28	A"	1284	1280	0.88
29	A"	1209	1206	20.79
30	A"	1189	1185	0.39
31	A"	995	992	0.82
32	A"	937	934	100.26
33	A"	878	875	35.91
34	A"	843	840	20.84
35	A"	449	447	6.37
36	A"	249	249	1.65

Atom	x (Å)	y (Å)	z (Å)
C1	-0.624	-1.224	0.000
O2	0.018	-0.775	1.188
O3	0.018	-0.775	-1.188
C4	0.018	0.670	1.253
C5	0.018	0.670	-1.253
C6	0.681	1.265	0.000
H7	-0.565	-2.315	0.000
H8	-1.681	-0.885	0.000
H9	0.558	0.932	2.169
H10	-1.023	1.033	1.346
H11	0.558	0.932	-2.169
H12	-1.023	1.033	-1.346
H13	1.750	1.015	0.000
H14	0.585	2.360	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4237	1.4237	2.3603	2.3603	2.8107	1.0930	1.1101	3.2789	2.6583	3.2789	2.6583	3.2635	3.7829
O2	1.4237		2.3767	1.4462	2.8369	2.4519	2.0313	2.0766	2.0411	2.0918	3.8047	3.2826	2.7594	3.4001
O3	1.4237	2.3767		2.8369	1.4462	2.4519	2.0313	2.0766	3.8047	3.2826	2.0411	2.0918	2.7594	3.4001
C4	2.3603	1.4462	2.8369		2.5063	1.5375	3.2900	2.6224	1.0948	1.1060	3.4742	2.8235	2.1651	2.1791
C5	2.3603	2.8369	1.4462	2.5063		1.5375	3.2900	2.6224	3.4742	2.8235	1.0948	1.1060	2.1651	2.1791
C6	2.8107	2.4519	2.4519	1.5375	1.5375		3.7910	3.1943	2.1977	2.1838	2.1977	2.1838	1.0973	1.0995
H7	1.0930	2.0313	2.0313	3.2900	3.2900	3.7910		1.8147	4.0635	3.6381	4.0635	3.6381	4.0559	4.8151
H8	1.1101	2.0766	2.0766	2.6224	2.6224	3.1943	1.8147		3.6083	2.4343	3.6083	2.4343	3.9220	3.9583
H9	3.2789	2.0411	3.8047	1.0948	3.4742	2.1977	4.0635	3.6083		1.7843	4.3378	3.8555	2.4762	2.5969
H10	2.6583	2.0918	3.2826	1.1060	2.8235	2.1838	3.6381	2.4343	1.7843		3.8555	2.6928	3.0819	2.4816
H11	3.2789	3.8047	2.0411	3.4742	1.0948	2.1977	4.0635	3.6083	4.3378	3.8555		1.7843	2.4762	2.5969
H12	2.6583	3.2826	2.0918	2.8235	1.1060	2.1838	3.6381	2.4343	3.8555	2.6928	1.7843		3.0819	2.4816
H13	3.2635	2.7594	2.7594	2.1651	2.1651	1.0973	4.0559	3.9220	2.4762	3.0819	2.4762	3.0819		1.7792
H14	3.7829	3.4001	3.4001	2.1791	2.1791	1.0995	4.8151	3.9583	2.5969	2.4816	2.5969	2.4816	1.7792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	110.662	C1	O3	C5	110.662
O2	C1	O3	113.170	O2	C1	H7	106.900
O2	C1	H8	109.460	O2	C4	C6	110.488
O2	C4	H9	106.065	O2	C4	H10	109.368
O3	C1	H7	106.900	O3	C1	H8	109.460
O3	C5	C6	110.488	O3	C5	H11	106.065
O3	C5	H12	109.368	C4	C6	C5	109.187
C4	C6	H13	109.383	C4	C6	H14	110.349
C5	C6	H13	109.383	C5	C6	H14	110.349
C6	C4	H9	112.121	C6	C4	H10	110.334
C6	C5	H11	112.121	C6	C5	H12	110.334
H7	C1	H8	110.914	H9	C4	H10	108.337
H11	C5	H12	108.337	H13	C6	H14	108.169

All results from a given calculation for C₄H₈O₂ (1,3-Dioxane)

using model chemistry: BLYP/cc-pVTZ

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	0.152
2	O	-0.286
3	O	-0.286
4	C	0.013
5	C	0.013
6	C	-0.134
7	H	0.088
8	H	0.019
9	H	0.087
10	H	0.050
11	H	0.087
12	H	0.050
13	H	0.076
14	H	0.072

	x	y	z	Total
	-0.615	1.817	0.000	1.918
CHELPG
AIM
ESP

	x	y	z
x	7.719	0.568	0.000
y	0.568	8.837	0.000
z	0.000	0.000	8.376

<r²>	142.360
(<r²>)^1/2	11.931

All results from a given calculation for C4H8O2 (1,3-Dioxane)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈O₂ (1,3-Dioxane)