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	hartrees
Energy at 0K	-307.549697
Energy at 298.15K	-307.561007
Nuclear repulsion energy	266.188622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3039	26.00
2	A'	3149	3012	25.77
3	A'	3138	3002	23.76
4	A'	3082	2949	19.75
5	A'	3000	2870	110.91
6	A'	2949	2821	84.99
7	A'	1512	1446	5.48
8	A'	1500	1434	1.05
9	A'	1472	1408	6.89
10	A'	1415	1354	18.19
11	A'	1324	1267	6.93
12	A'	1224	1171	167.58
13	A'	1195	1143	36.64
14	A'	1117	1069	9.25
15	A'	1021	977	40.34
16	A'	935	894	11.44
17	A'	862	825	11.21
18	A'	649	620	5.50
19	A'	486	465	0.55
20	A'	432	413	10.22
21	A'	268	256	2.26
22	A"	3146	3009	38.63
23	A"	2995	2865	18.78
24	A"	1497	1432	8.21
25	A"	1444	1381	14.37
26	A"	1393	1333	2.57
27	A"	1371	1312	0.75
28	A"	1341	1282	1.94
29	A"	1264	1209	35.37
30	A"	1234	1181	0.01
31	A"	1112	1063	70.98
32	A"	1051	1005	70.82
33	A"	936	896	21.96
34	A"	901	862	0.50
35	A"	459	440	7.45
36	A"	269	257	2.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.620	-1.198	0.000
O2	0.017	-0.761	1.164
O3	0.017	-0.761	-1.164
C4	0.017	0.655	1.234
C5	0.017	0.655	-1.234
C6	0.684	1.241	0.000
H7	-0.583	-2.285	0.000
H8	-1.667	-0.842	0.000
H9	0.540	0.921	2.153
H10	-1.021	1.015	1.311
H11	0.540	0.921	-2.153
H12	-1.021	1.015	-1.311
H13	1.745	0.977	0.000
H14	0.601	2.332	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3972	1.3972	2.3153	2.3153	2.7654	1.0879	1.1062	3.2358	2.6033	3.2358	2.6033	3.2127	3.7346
O2	1.3972		2.3285	1.4173	2.7848	2.4097	2.0099	2.0489	2.0199	2.0625	3.7557	3.2186	2.7130	3.3554
O3	1.3972	2.3285		2.7848	1.4173	2.4097	2.0099	2.0489	3.7557	3.2186	2.0199	2.0625	2.7130	3.3554
C4	2.3153	1.4173	2.7848		2.4678	1.5202	3.2445	2.5687	1.0901	1.1020	3.4371	2.7722	2.1473	2.1621
C5	2.3153	2.7848	1.4173	2.4678		1.5202	3.2445	2.5687	3.4371	2.7722	1.0901	1.1020	2.1473	2.1621
C6	2.7654	2.4097	2.4097	1.5202	1.5202		3.7469	3.1408	2.1811	2.1631	2.1811	2.1631	1.0927	1.0940
H7	1.0879	2.0099	2.0099	3.2445	3.2445	3.7469		1.8050	4.0222	3.5780	4.0222	3.5780	4.0079	4.7662
H8	1.1062	2.0489	2.0489	2.5687	2.5687	3.1408	1.8050		3.5514	2.3628	3.5514	2.3628	3.8662	3.9003
H9	3.2358	2.0199	3.7557	1.0901	3.4371	2.1811	4.0222	3.5514		1.7761	4.3055	3.8005	2.4677	2.5742
H10	2.6033	2.0625	3.2186	1.1020	2.7722	2.1631	3.5780	2.3628	1.7761		3.8005	2.6220	3.0613	2.4666
H11	3.2358	3.7557	2.0199	3.4371	1.0901	2.1811	4.0222	3.5514	4.3055	3.8005		1.7761	2.4677	2.5742
H12	2.6033	3.2186	2.0625	2.7722	1.1020	2.1631	3.5780	2.3628	3.8005	2.6220	1.7761		3.0613	2.4666
H13	3.2127	2.7130	2.7130	2.1473	2.1473	1.0927	4.0079	3.8662	2.4677	3.0613	2.4677	3.0613		1.7727
H14	3.7346	3.3554	3.3554	2.1621	2.1621	1.0940	4.7662	3.9003	2.5742	2.4666	2.5742	2.4666	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	110.698	C1	O3	C5	110.698
O2	C1	O3	112.875	O2	C1	H7	107.304
O2	C1	H8	109.317	O2	C4	C6	110.186
O2	C4	H9	106.601	O2	C4	H10	109.266
O3	C1	H7	107.304	O3	C1	H8	109.317
O3	C5	C6	110.186	O3	C5	H11	106.601
O3	C5	H12	109.266	C4	C6	C5	108.526
C4	C6	H13	109.445	C4	C6	H14	110.544
C5	C6	H13	109.445	C5	C6	H14	110.544
C6	C4	H9	112.305	C6	C4	H10	110.141
C6	C5	H11	112.305	C6	C5	H12	110.141
H7	C1	H8	110.700	H9	C4	H10	108.232
H11	C5	H12	108.232	H13	C6	H14	108.321

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

using model chemistry: B1B95/6-31+G**

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	0.076
2	O	-0.342
3	O	-0.342
4	C	-0.172
5	C	-0.172
6	C	-0.265
7	H	0.151
8	H	0.118
9	H	0.160
10	H	0.142
11	H	0.160
12	H	0.142
13	H	0.184
14	H	0.159

	x	y	z	Total
	-0.763	2.118	0.000	2.252
CHELPG
AIM
ESP

	x	y	z
x	7.379	0.398	0.000
y	0.398	8.183	0.000
z	0.000	0.000	7.837

<r²>	138.344
(<r²>)^1/2	11.762

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

using model chemistry: B1B95/6-31+G**

States and conformations

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