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	hartrees
Energy at 0K	-307.308366
Energy at 298.15K	-307.319509
Nuclear repulsion energy	263.226803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3037	29.90
2	A'	3038	3021	27.44
3	A'	3030	3012	21.83
4	A'	2977	2960	19.27
5	A'	2878	2862	111.70
6	A'	2812	2796	92.55
7	A'	1423	1414	5.59
8	A'	1410	1401	1.09
9	A'	1385	1377	6.62
10	A'	1348	1340	19.55
11	A'	1264	1257	5.75
12	A'	1157	1150	56.20
13	A'	1133	1126	115.87
14	A'	1067	1061	9.82
15	A'	972	966	35.84
16	A'	897	892	9.06
17	A'	826	821	12.55
18	A'	625	622	3.53
19	A'	477	474	0.42
20	A'	427	425	9.16
21	A'	263	261	1.36
22	A"	3032	3014	41.95
23	A"	2870	2854	22.77
24	A"	1411	1402	9.05
25	A"	1374	1366	11.08
26	A"	1327	1320	0.48
27	A"	1305	1298	0.62
28	A"	1274	1267	0.90
29	A"	1206	1199	23.58
30	A"	1175	1168	0.64
31	A"	1032	1026	12.43
32	A"	991	986	112.44
33	A"	891	886	24.34
34	A"	866	861	0.02
35	A"	450	448	5.59
36	A"	259	257	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	-0.628	-1.201	0.000
O2	0.018	-0.771	1.182
O3	0.018	-0.771	-1.182
C4	0.018	0.660	1.244
C5	0.018	0.660	-1.244
C6	0.689	1.251	0.000
H7	-0.593	-2.307	0.000
H8	-1.694	-0.840	0.000
H9	0.551	0.932	2.176
H10	-1.035	1.035	1.325
H11	0.551	0.932	-2.176
H12	-1.035	1.035	-1.325
H13	1.764	0.977	0.000
H14	0.611	2.359	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4141	1.4141	2.3304	2.3304	2.7836	1.1060	1.1257	3.2677	2.6316	3.2677	2.6316	3.2356	3.7699
O2	1.4141		2.3641	1.4327	2.8170	2.4366	2.0321	2.0815	2.0429	2.0959	3.8032	3.2650	2.7393	3.3983
O3	1.4141	2.3641		2.8170	1.4327	2.4366	2.0321	2.0815	3.8032	3.2650	2.0429	2.0959	2.7393	3.3983
C4	2.3304	1.4327	2.8170		2.4885	1.5320	3.2749	2.5937	1.1076	1.1207	3.4726	2.8023	2.1675	2.1878
C5	2.3304	2.8170	1.4327	2.4885		1.5320	3.2749	2.5937	3.4726	2.8023	1.1076	1.1207	2.1675	2.1878
C6	2.7836	2.4366	2.4366	1.5320	1.5320		3.7820	3.1697	2.2040	2.1849	2.2040	2.1849	1.1098	1.1108
H7	1.1060	2.0321	2.0321	3.2749	3.2749	3.7820		1.8340	4.0665	3.6224	4.0665	3.6224	4.0429	4.8190
H8	1.1257	2.0815	2.0815	2.5937	2.5937	3.1697	1.8340		3.5936	2.3888	3.5936	2.3888	3.9063	3.9425
H9	3.2677	2.0429	3.8032	1.1076	3.4726	2.2040	4.0665	3.5936		1.8026	4.3529	3.8456	2.4922	2.6033
H10	2.6316	2.0959	3.2650	1.1207	2.8023	2.1849	3.6224	2.3888	1.8026		3.8456	2.6510	3.0976	2.4935
H11	3.2677	3.8032	2.0429	3.4726	1.1076	2.2040	4.0665	3.5936	4.3529	3.8456		1.8026	2.4922	2.6033
H12	2.6316	3.2650	2.0959	2.8023	1.1207	2.1849	3.6224	2.3888	3.8456	2.6510	1.8026		3.0976	2.4935
H13	3.2356	2.7393	2.7393	2.1675	2.1675	1.1098	4.0429	3.9063	2.4922	3.0976	2.4922	3.0976		1.7999
H14	3.7699	3.3983	3.3983	2.1878	2.1878	1.1108	4.8190	3.9425	2.6033	2.4935	2.6033	2.4935	1.7999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	109.888	C1	O3	C5	109.888
O2	C1	O3	113.423	O2	C1	H7	106.850
O2	C1	H8	109.560	O2	C4	C6	110.494
O2	C4	H9	106.361	O2	C4	H10	109.736
O3	C1	H7	106.850	O3	C1	H8	109.560
O3	C5	C6	110.494	O3	C5	H11	106.361
O3	C5	H12	109.736	C4	C6	C5	108.612
C4	C6	H13	109.211	C4	C6	H14	110.742
C5	C6	H13	109.211	C5	C6	H14	110.742
C6	C4	H9	112.225	C6	C4	H10	109.936
C6	C5	H11	112.225	C6	C5	H12	109.936
H7	C1	H8	110.532	H9	C4	H10	107.988
H11	C5	H12	107.988	H13	C6	H14	108.297

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.233
2	O	-0.271
3	O	-0.271
4	C	0.090
5	C	0.090
6	C	-0.044
7	H	0.034
8	H	-0.003
9	H	0.030
10	H	0.012
11	H	0.030
12	H	0.012
13	H	0.038
14	H	0.019

	x	y	z	Total
	-0.511	1.625	0.000	1.703
CHELPG
AIM
ESP

	x	y	z
x	7.124	0.546	0.000
y	0.546	8.142	0.000
z	0.000	0.000	7.619

<r²>	140.722
(<r²>)^1/2	11.863

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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