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	hartrees
Energy at 0K	-307.793931
Energy at 298.15K	-307.805148
HF Energy	-307.793931
Nuclear repulsion energy	264.783961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	3020	30.11
2	A'	3093	2995	31.59
3	A'	3079	2982	28.07
4	A'	3031	2935	24.27
5	A'	2954	2861	110.14
6	A'	2906	2813	82.17
7	A'	1515	1467	5.26
8	A'	1503	1455	0.23
9	A'	1475	1429	4.01
10	A'	1405	1361	13.46
11	A'	1317	1275	5.74
12	A'	1204	1166	39.35
13	A'	1165	1128	127.75
14	A'	1103	1069	30.02
15	A'	997	965	36.47
16	A'	910	882	13.12
17	A'	838	811	12.70
18	A'	633	613	4.39
19	A'	478	463	0.26
20	A'	416	403	8.86
21	A'	259	250	1.65
22	A"	3089	2991	46.57
23	A"	2948	2855	18.91
24	A"	1500	1452	3.31
25	A"	1432	1387	10.52
26	A"	1380	1336	1.46
27	A"	1368	1325	0.15
28	A"	1328	1286	1.41
29	A"	1248	1208	26.71
30	A"	1222	1184	0.11
31	A"	1047	1014	14.39
32	A"	1009	977	115.26
33	A"	908	879	28.08
34	A"	886	858	1.00
35	A"	449	435	6.65
36	A"	253	245	1.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.612	-1.210	0.000
O2	0.015	-0.762	1.171
O3	0.015	-0.762	-1.171
C4	0.015	0.657	1.241
C5	0.015	0.657	-1.241
C6	0.680	1.254	0.000
H7	-0.547	-2.297	0.000
H8	-1.671	-0.889	0.000
H9	0.548	0.921	2.154
H10	-1.019	1.026	1.328
H11	0.548	0.921	-2.154
H12	-1.019	1.026	-1.328
H13	1.742	0.998	0.000
H14	0.587	2.344	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4018	1.4018	2.3282	2.3282	2.7820	1.0884	1.1068	3.2452	2.6331	3.2452	2.6331	3.2275	3.7508
O2	1.4018		2.3420	1.4209	2.7987	2.4242	2.0105	2.0565	2.0212	2.0719	3.7652	3.2427	2.7297	3.3681
O3	1.4018	2.3420		2.7987	1.4209	2.4242	2.0105	2.0565	3.7652	3.2427	2.0212	2.0719	2.7297	3.3681
C4	2.3282	1.4209	2.7987		2.4825	1.5292	3.2529	2.6024	1.0900	1.1018	3.4474	2.7945	2.1537	2.1709
C5	2.3282	2.7987	1.4209	2.4825		1.5292	3.2529	2.6024	3.4474	2.7945	1.0900	1.1018	2.1537	2.1709
C6	2.7820	2.4242	2.4242	1.5292	1.5292		3.7565	3.1805	2.1839	2.1687	2.1839	2.1687	1.0924	1.0938
H7	1.0884	2.0105	2.0105	3.2529	3.2529	3.7565		1.8015	4.0245	3.6097	4.0245	3.6097	4.0119	4.7770
H8	1.1068	2.0565	2.0565	2.6024	2.6024	3.1805	1.8015		3.5836	2.4200	3.5836	2.4200	3.8995	3.9430
H9	3.2452	2.0212	3.7652	1.0900	3.4474	2.1839	4.0245	3.5836		1.7751	4.3089	3.8209	2.4641	2.5819
H10	2.6331	2.0719	3.2427	1.1018	2.7945	2.1687	3.6097	2.4200	1.7751		3.8209	2.6568	3.0642	2.4660
H11	3.2452	3.7652	2.0212	3.4474	1.0900	2.1839	4.0245	3.5836	4.3089	3.8209		1.7751	2.4641	2.5819
H12	2.6331	3.2427	2.0719	2.7945	1.1018	2.1687	3.6097	2.4200	3.8209	2.6568	1.7751		3.0642	2.4660
H13	3.2275	2.7297	2.7297	2.1537	2.1537	1.0924	4.0119	3.8995	2.4641	3.0642	2.4641	3.0642		1.7729
H14	3.7508	3.3681	3.3681	2.1709	2.1709	1.0938	4.7770	3.9430	2.5819	2.4660	2.5819	2.4660	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	111.142	C1	O3	C5	111.142
O2	C1	O3	113.308	O2	C1	H7	107.012
O2	C1	H8	109.569	O2	C4	C6	110.464
O2	C4	H9	106.469	O2	C4	H10	109.790
O3	C1	H7	107.012	O3	C1	H8	109.569
O3	C5	C6	110.464	O3	C5	H11	106.469
O3	C5	H12	109.790	C4	C6	C5	108.522
C4	C6	H13	109.345	C4	C6	H14	110.615
C5	C6	H13	109.345	C5	C6	H14	110.615
C6	C4	H9	111.888	C6	C4	H10	109.968
C6	C5	H11	111.888	C6	C5	H12	109.968
H7	C1	H8	110.301	H9	C4	H10	108.172
H11	C5	H12	108.172	H13	C6	H14	108.381

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

using model chemistry: TPSSh/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	0.176
2	O	-0.291
3	O	-0.291
4	C	0.035
5	C	0.035
6	C	-0.102
7	H	0.082
8	H	0.009
9	H	0.073
10	H	0.040
11	H	0.073
12	H	0.040
13	H	0.066
14	H	0.054

	x	y	z	Total
	-0.663	1.845	0.000	1.961
CHELPG
AIM
ESP

	x	y	z
x	7.411	0.536	0.000
y	0.536	8.435	0.000
z	0.000	0.000	8.046

<r²>	139.363
(<r²>)^1/2	11.805

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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