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	hartrees
Energy at 0K	-307.539022
Energy at 298.15K	-307.550333
Nuclear repulsion energy	266.468516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3022	34.02
2	A'	3151	3008	27.17
3	A'	3142	3000	22.64
4	A'	3089	2949	16.67
5	A'	2999	2863	102.77
6	A'	2944	2811	81.70
7	A'	1519	1450	5.76
8	A'	1506	1438	0.60
9	A'	1476	1409	5.70
10	A'	1423	1359	23.83
11	A'	1330	1270	6.02
12	A'	1229	1174	164.48
13	A'	1200	1146	37.72
14	A'	1124	1073	7.46
15	A'	1028	981	40.16
16	A'	938	896	10.09
17	A'	866	827	9.09
18	A'	647	618	6.02
19	A'	484	462	0.34
20	A'	431	411	9.48
21	A'	267	255	2.03
22	A"	3143	3001	43.68
23	A"	2993	2858	19.35
24	A"	1504	1436	7.12
25	A"	1457	1391	15.61
26	A"	1399	1336	1.32
27	A"	1375	1313	0.56
28	A"	1346	1285	1.44
29	A"	1269	1212	34.18
30	A"	1238	1182	0.03
31	A"	1118	1068	75.22
32	A"	1056	1008	57.70
33	A"	944	901	14.56
34	A"	904	863	0.61
35	A"	461	440	7.36
36	A"	268	256	1.63

Atom	x (Å)	y (Å)	z (Å)
C1	-0.621	-1.192	0.000
O2	0.016	-0.760	1.164
O3	0.016	-0.760	-1.164
C4	0.016	0.653	1.232
C5	0.016	0.653	-1.232
C6	0.691	1.236	0.000
H7	-0.593	-2.280	0.000
H8	-1.669	-0.834	0.000
H9	0.532	0.925	2.153
H10	-1.021	1.020	1.299
H11	0.532	0.925	-2.153
H12	-1.021	1.020	-1.299
H13	1.746	0.955	0.000
H14	0.624	2.327	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3957	1.3957	2.3078	2.3078	2.7594	1.0888	1.1067	3.2320	2.5956	3.2320	2.5956	3.1955	3.7327
O2	1.3957		2.3286	1.4150	2.7817	2.4074	2.0090	2.0492	2.0209	2.0646	3.7563	3.2111	2.7000	3.3553
O3	1.3957	2.3286		2.7817	1.4150	2.4074	2.0090	2.0492	3.7563	3.2111	2.0209	2.0646	2.7000	3.3553
C4	2.3078	1.4150	2.7817		2.4632	1.5204	3.2390	2.5625	1.0904	1.1021	3.4343	2.7591	2.1449	2.1654
C5	2.3078	2.7817	1.4150	2.4632		1.5204	3.2390	2.5625	3.4343	2.7591	1.0904	1.1021	2.1449	2.1654
C6	2.7594	2.4074	2.4074	1.5204	1.5204		3.7430	3.1386	2.1808	2.1594	2.1808	2.1594	1.0922	1.0933
H7	1.0888	2.0090	2.0090	3.2390	3.2390	3.7430		1.8021	4.0216	3.5720	4.0216	3.5720	3.9919	4.7653
H8	1.1067	2.0492	2.0492	2.5625	2.5625	3.1386	1.8021		3.5458	2.3544	3.5458	2.3544	3.8548	3.9050
H9	3.2320	2.0209	3.7563	1.0904	3.4343	2.1808	4.0216	3.5458		1.7752	4.3054	3.7860	2.4715	2.5707
H10	2.5956	2.0646	3.2111	1.1021	2.7591	2.1594	3.5720	2.3544	1.7752		3.7860	2.5973	3.0574	2.4701
H11	3.2320	3.7563	2.0209	3.4343	1.0904	2.1808	4.0216	3.5458	4.3054	3.7860		1.7752	2.4715	2.5707
H12	2.5956	3.2111	2.0646	2.7591	1.1021	2.1594	3.5720	2.3544	3.7860	2.5973	1.7752		3.0574	2.4701
H13	3.1955	2.7000	2.7000	2.1449	2.1449	1.0922	3.9919	3.8548	2.4715	3.0574	2.4715	3.0574		1.7728
H14	3.7327	3.3553	3.3553	2.1654	2.1654	1.0933	4.7653	3.9050	2.5707	2.4701	2.5707	2.4701	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	110.390	C1	O3	C5	110.390
O2	C1	O3	113.072	O2	C1	H7	107.284
O2	C1	H8	109.408	O2	C4	C6	110.145
O2	C4	H9	106.823	O2	C4	H10	109.593
O3	C1	H7	107.284	O3	C1	H8	109.408
O3	C5	C6	110.145	O3	C5	H11	106.823
O3	C5	H12	109.593	C4	C6	C5	108.204
C4	C6	H13	109.271	C4	C6	H14	110.828
C5	C6	H13	109.271	C5	C6	H14	110.828
C6	C4	H9	112.249	C6	C4	H10	109.826
C6	C5	H11	112.249	C6	C5	H12	109.826
H7	C1	H8	110.338	H9	C4	H10	108.124
H11	C5	H12	108.124	H13	C6	H14	108.416

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

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

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	0.243
2	O	-0.478
3	O	-0.478
4	C	0.004
5	C	0.004
6	C	-0.252
7	H	0.134
8	H	0.086
9	H	0.134
10	H	0.102
11	H	0.134
12	H	0.102
13	H	0.146
14	H	0.120

	x	y	z	Total
	-0.660	1.889	0.000	2.001
CHELPG
AIM
ESP

	x	y	z
x	6.502	0.453	0.000
y	0.453	7.430	0.000
z	0.000	0.000	6.945

<r²>	137.568
(<r²>)^1/2	11.729

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

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

States and conformations

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