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	hartrees
Energy at 0K	-307.406340
Energy at 298.15K	-307.417486
Nuclear repulsion energy	263.826120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3046	3025	27.12
2	A'	3028	3007	27.02
3	A'	3019	2998	23.42
4	A'	2973	2952	19.99
5	A'	2884	2864	105.37
6	A'	2826	2806	85.88
7	A'	1451	1441	6.69
8	A'	1439	1429	0.81
9	A'	1413	1403	5.73
10	A'	1354	1345	10.59
11	A'	1275	1266	5.15
12	A'	1164	1156	37.19
13	A'	1129	1121	120.38
14	A'	1071	1064	22.05
15	A'	972	966	34.10
16	A'	891	885	11.83
17	A'	820	815	11.98
18	A'	625	621	3.37
19	A'	476	473	0.43
20	A'	425	422	9.14
21	A'	261	260	1.55
22	A"	3024	3003	41.07
23	A"	2878	2858	19.27
24	A"	1436	1426	5.71
25	A"	1380	1370	6.70
26	A"	1330	1321	1.45
27	A"	1318	1309	0.00
28	A"	1284	1275	1.60
29	A"	1208	1200	23.99
30	A"	1184	1176	0.24
31	A"	1021	1014	4.45
32	A"	977	970	114.82
33	A"	885	879	31.47
34	A"	865	859	0.71
35	A"	449	446	6.13
36	A"	257	255	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	-0.625	-1.204	0.000
O2	0.018	-0.771	1.180
O3	0.018	-0.771	-1.180
C4	0.018	0.661	1.242
C5	0.018	0.661	-1.242
C6	0.685	1.251	0.000
H7	-0.591	-2.300	0.000
H8	-1.679	-0.841	0.000
H9	0.549	0.931	2.165
H10	-1.026	1.026	1.324
H11	0.549	0.931	-2.165
H12	-1.026	1.026	-1.324
H13	1.754	0.992	0.000
H14	0.596	2.349	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4127	1.4127	2.3316	2.3316	2.7825	1.0962	1.1145	3.2593	2.6243	3.2593	2.6243	3.2373	3.7567
O2	1.4127		2.3609	1.4330	2.8143	2.4339	2.0256	2.0690	2.0360	2.0835	3.7905	3.2543	2.7404	3.3847
O3	1.4127	2.3609		2.8143	1.4330	2.4339	2.0256	2.0690	3.7905	3.2543	2.0360	2.0835	2.7404	3.3847
C4	2.3316	1.4330	2.8143		2.4850	1.5283	3.2682	2.5852	1.0977	1.1097	3.4590	2.7945	2.1595	2.1738
C5	2.3316	2.8143	1.4330	2.4850		1.5283	3.2682	2.5852	3.4590	2.7945	1.0977	1.1097	2.1595	2.1738
C6	2.7825	2.4339	2.4339	1.5283	1.5283		3.7728	3.1569	2.1926	2.1747	2.1926	2.1747	1.0997	1.1012
H7	1.0962	2.0256	2.0256	3.2682	3.2682	3.7728		1.8195	4.0525	3.6061	4.0525	3.6061	4.0411	4.7975
H8	1.1145	2.0690	2.0690	2.5852	2.5852	3.1569	1.8195		3.5766	2.3805	3.5766	2.3805	3.8915	3.9184
H9	3.2593	2.0360	3.7905	1.0977	3.4590	2.1926	4.0525	3.5766		1.7882	4.3298	3.8287	2.4783	2.5882
H10	2.6243	2.0835	3.2543	1.1097	2.7945	2.1747	3.6061	2.3805	1.7882		3.8287	2.6470	3.0789	2.4763
H11	3.2593	3.7905	2.0360	3.4590	1.0977	2.1926	4.0525	3.5766	4.3298	3.8287		1.7882	2.4783	2.5882
H12	2.6243	3.2543	2.0835	2.7945	1.1097	2.1747	3.6061	2.3805	3.8287	2.6470	1.7882		3.0789	2.4763
H13	3.2373	2.7404	2.7404	2.1595	2.1595	1.0997	4.0411	3.8915	2.4783	3.0789	2.4783	3.0789		1.7833
H14	3.7567	3.3847	3.3847	2.1738	2.1738	1.1012	4.7975	3.9184	2.5882	2.4763	2.5882	2.4763	1.7833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	110.038	C1	O3	C5	110.038
O2	C1	O3	113.359	O2	C1	H7	107.002
O2	C1	H8	109.336	O2	C4	C6	110.512
O2	C4	H9	106.377	O2	C4	H10	109.397
O3	C1	H7	107.002	O3	C1	H8	109.336
O3	C5	C6	110.512	O3	C5	H11	106.377
O3	C5	H12	109.397	C4	C6	C5	108.780
C4	C6	H13	109.436	C4	C6	H14	110.467
C5	C6	H13	109.436	C5	C6	H14	110.467
C6	C4	H9	112.190	C6	C4	H10	110.042
C6	C5	H11	112.190	C6	C5	H12	110.042
H7	C1	H8	110.773	H9	C4	H10	108.213
H11	C5	H12	108.213	H13	C6	H14	108.237

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

using model chemistry: PBEPBE/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	0.121
2	O	-0.249
3	O	-0.249
4	C	-0.010
5	C	-0.010
6	C	-0.151
7	H	0.088
8	H	0.017
9	H	0.088
10	H	0.054
11	H	0.088
12	H	0.054
13	H	0.084
14	H	0.076

	x	y	z	Total
	-0.572	1.759	0.000	1.850
CHELPG
AIM
ESP

	x	y	z
x	7.733	0.555	0.000
y	0.555	8.763	0.000
z	0.000	0.000	8.347

<r²>	140.436
(<r²>)^1/2	11.851

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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