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	hartrees
Energy at 0K	-305.746229
Energy at 298.15K	-305.757657
Nuclear repulsion energy	262.725861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3406	3065	34.59
2	A'	3344	3009	41.41
3	A'	3295	2965	58.45
4	A'	3233	2910	43.59
5	A'	3209	2888	202.39
6	A'	3196	2876	38.94
7	A'	1671	1504	6.93
8	A'	1657	1491	0.30
9	A'	1630	1466	7.60
10	A'	1539	1385	19.87
11	A'	1421	1279	6.38
12	A'	1310	1179	53.49
13	A'	1281	1153	168.94
14	A'	1198	1078	34.32
15	A'	1073	966	57.50
16	A'	971	874	6.64
17	A'	888	799	17.89
18	A'	691	622	10.11
19	A'	520	468	1.47
20	A'	405	364	19.83
21	A'	259	233	6.34
22	A"	3340	3006	53.39
23	A"	3200	2880	31.90
24	A"	1653	1488	3.91
25	A"	1565	1408	11.14
26	A"	1523	1371	2.22
27	A"	1510	1359	0.34
28	A"	1425	1283	1.30
29	A"	1367	1231	36.49
30	A"	1333	1200	4.56
31	A"	1187	1068	57.99
32	A"	1124	1012	79.54
33	A"	996	896	17.08
34	A"	938	844	21.60
35	A"	480	432	13.95
36	A"	245	221	3.59

Atom	x (Å)	y (Å)	z (Å)
C1	-0.593	-1.281	0.000
O2	0.009	-0.756	1.176
O3	0.009	-0.756	-1.176
C4	0.009	0.686	1.252
C5	0.009	0.686	-1.252
C6	0.673	1.271	0.000
H7	-0.430	-2.340	0.000
H8	-1.656	-1.045	0.000
H9	0.544	0.937	2.152
H10	-1.017	1.038	1.346
H11	0.544	0.937	-2.152
H12	-1.017	1.038	-1.346
H13	1.724	1.012	0.000
H14	0.590	2.352	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4219	1.4219	2.4080	2.4080	2.8489	1.0721	1.0881	3.2930	2.7139	3.2930	2.7139	3.2597	3.8212
O2	1.4219		2.3529	1.4442	2.8245	2.4363	2.0215	2.0585	2.0263	2.0730	3.7726	3.2604	2.7299	3.3744
O3	1.4219	2.3529		2.8245	1.4442	2.4363	2.0215	2.0585	3.7726	3.2604	2.0263	2.0730	2.7299	3.3744
C4	2.4080	1.4442	2.8245		2.5040	1.5334	3.3045	2.7081	1.0768	1.0878	3.4549	2.8147	2.1484	2.1640
C5	2.4080	2.8245	1.4442	2.5040		1.5334	3.3045	2.7081	3.4549	2.8147	1.0768	1.0878	2.1484	2.1640
C6	2.8489	2.4363	2.4363	1.5334	1.5334		3.7763	3.2845	2.1815	2.1727	2.1815	2.1727	1.0821	1.0846
H7	1.0721	2.0215	2.0215	3.3045	3.3045	3.7763		1.7831	4.0402	3.6831	4.0402	3.6831	3.9848	4.8026
H8	1.0881	2.0585	2.0585	2.7081	2.7081	3.2845	1.7831		3.6604	2.5606	3.6604	2.5606	3.9562	4.0727
H9	3.2930	2.0263	3.7726	1.0768	3.4549	2.1815	4.0402	3.6604		1.7593	4.3038	3.8313	2.4553	2.5760
H10	2.7139	2.0730	3.2604	1.0878	2.8147	2.1727	3.6831	2.5606	1.7593		3.8313	2.6915	3.0530	2.4742
H11	3.2930	3.7726	2.0263	3.4549	1.0768	2.1815	4.0402	3.6604	4.3038	3.8313		1.7593	2.4553	2.5760
H12	2.7139	3.2604	2.0730	2.8147	1.0878	2.1727	3.6831	2.5606	3.8313	2.6915	1.7593		3.0530	2.4742
H13	3.2597	2.7299	2.7299	2.1484	2.1484	1.0821	3.9848	3.9562	2.4553	3.0530	2.4553	3.0530		1.7556
H14	3.8212	3.3744	3.3744	2.1640	2.1640	1.0846	4.8026	4.0727	2.5760	2.4742	2.5760	2.4742	1.7556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	114.311	C1	O3	C5	114.311
O2	C1	O3	111.669	O2	C1	H7	107.472
O2	C1	H8	109.476	O2	C4	C6	109.773
O2	C4	H9	106.063	O2	C4	H10	109.104
O3	C1	H7	107.472	O3	C1	H8	109.476
O3	C5	C6	109.773	O3	C5	H11	106.063
O3	C5	H12	109.104	C4	C6	C5	109.466
C4	C6	H13	109.231	C4	C6	H14	110.321
C5	C6	H13	109.231	C5	C6	H14	110.321
C6	C4	H9	112.201	C6	C4	H10	110.820
C6	C5	H11	112.201	C6	C5	H12	110.820
H7	C1	H8	111.263	H9	C4	H10	108.730
H11	C5	H12	108.730	H13	C6	H14	108.243

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

using model chemistry: HF/LANL2DZ

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	0.089
2	O	-0.484
3	O	-0.484
4	C	-0.121
5	C	-0.121
6	C	-0.308
7	H	0.206
8	H	0.157
9	H	0.204
10	H	0.148
11	H	0.204
12	H	0.148
13	H	0.197
14	H	0.165

	x	y	z	Total
	-1.261	2.824	0.000	3.093
CHELPG
AIM
ESP

	x	y	z
x	5.683	0.378	0.000
y	0.378	6.761	0.000
z	0.000	0.000	6.202

<r²>	142.239
(<r²>)^1/2	11.926

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

using model chemistry: HF/LANL2DZ

States and conformations

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