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	hartrees
Energy at 0K	-305.912899
Energy at 298.15K	-305.924524
Nuclear repulsion energy	267.489079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3301	2999	48.36
2	A'	3256	2958	42.60
3	A'	3223	2928	55.94
4	A'	3178	2887	27.13
5	A'	3134	2847	157.95
6	A'	3104	2820	56.79
7	A'	1658	1506	2.70
8	A'	1636	1486	0.64
9	A'	1595	1449	6.57
10	A'	1544	1403	31.82
11	A'	1434	1303	10.38
12	A'	1341	1219	196.09
13	A'	1303	1184	67.20
14	A'	1213	1102	17.19
15	A'	1096	996	47.83
16	A'	992	901	17.48
17	A'	912	828	12.22
18	A'	715	650	6.15
19	A'	531	482	0.48
20	A'	448	407	13.43
21	A'	274	249	2.23
22	A"	3253	2955	64.08
23	A"	3123	2838	22.39
24	A"	1634	1484	5.61
25	A"	1583	1439	24.57
26	A"	1519	1380	1.32
27	A"	1490	1354	0.87
28	A"	1457	1323	1.96
29	A"	1374	1248	52.41
30	A"	1338	1216	0.36
31	A"	1221	1109	101.17
32	A"	1122	1019	45.42
33	A"	1001	909	14.38
34	A"	971	882	0.01
35	A"	496	451	8.01
36	A"	274	249	2.88

Atom	x (Å)	y (Å)	z (Å)
C1	-0.599	-1.215	0.000
O2	0.014	-0.750	1.149
O3	0.014	-0.750	-1.149
C4	0.014	0.651	1.237
C5	0.014	0.651	-1.237
C6	0.669	1.251	0.000
H7	-0.512	-2.290	0.000
H8	-1.653	-0.924	0.000
H9	0.546	0.910	2.142
H10	-1.012	1.011	1.334
H11	0.546	0.910	-2.142
H12	-1.012	1.011	-1.334
H13	1.726	1.002	0.000
H14	0.572	2.334	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3833	1.3833	2.3219	2.3219	2.7739	1.0778	1.0935	3.2275	2.6283	3.2275	2.6283	3.2133	3.7375
O2	1.3833		2.2987	1.4037	2.7674	2.3990	1.9923	2.0322	2.0056	2.0464	3.7242	3.2123	2.7061	3.3377
O3	1.3833	2.2987		2.7674	1.4037	2.3990	1.9923	2.0322	3.7242	3.2123	2.0056	2.0464	2.7061	3.3377
C4	2.3219	1.4037	2.7674		2.4745	1.5234	3.2338	2.6059	1.0813	1.0916	3.4306	2.7914	2.1415	2.1617
C5	2.3219	2.7674	1.4037	2.4745		1.5234	3.2338	2.6059	3.4306	2.7914	1.0813	1.0916	2.1415	2.1617
C6	2.7739	2.3990	2.3990	1.5234	1.5234		3.7331	3.1823	2.1725	2.1598	2.1725	2.1598	1.0855	1.0869
H7	1.0778	1.9923	1.9923	3.2338	3.2338	3.7331		1.7795	3.9931	3.5952	3.9931	3.5952	3.9809	4.7490
H8	1.0935	2.0322	2.0322	2.6059	2.6059	3.1823	1.7795		3.5762	2.4362	3.5762	2.4362	3.8897	3.9452
H9	3.2275	2.0056	3.7242	1.0813	3.4306	2.1725	3.9931	3.5762		1.7589	4.2838	3.8105	2.4470	2.5723
H10	2.6283	2.0464	3.2123	1.0916	2.7914	2.1598	3.5952	2.4362	1.7589		3.8105	2.6673	3.0459	2.4572
H11	3.2275	3.7242	2.0056	3.4306	1.0813	2.1725	3.9931	3.5762	4.2838	3.8105		1.7589	2.4470	2.5723
H12	2.6283	3.2123	2.0464	2.7914	1.0916	2.1598	3.5952	2.4362	3.8105	2.6673	1.7589		3.0459	2.4572
H13	3.2133	2.7061	2.7061	2.1415	2.1415	1.0855	3.9809	3.8897	2.4470	3.0459	2.4470	3.0459		1.7620
H14	3.7375	3.3377	3.3377	2.1617	2.1617	1.0869	4.7490	3.9452	2.5723	2.4572	2.5723	2.4572	1.7620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	112.833	C1	O3	C5	112.833
O2	C1	O3	112.376	O2	C1	H7	107.451
O2	C1	H8	109.713	O2	C4	C6	110.013
O2	C4	H9	106.908	O2	C4	H10	109.552
O3	C1	H7	107.451	O3	C1	H8	109.713
O3	C5	C6	110.013	O3	C5	H11	106.908
O3	C5	H12	109.552	C4	C6	C5	108.611
C4	C6	H13	109.187	C4	C6	H14	110.711
C5	C6	H13	109.187	C5	C6	H14	110.711
C6	C4	H9	111.916	C6	C4	H10	110.272
C6	C5	H11	111.916	C6	C5	H12	110.272
H7	C1	H8	110.079	H9	C4	H10	108.090
H11	C5	H12	108.090	H13	C6	H14	108.407

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

using model chemistry: HF/6-311G**

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	0.324
2	O	-0.474
3	O	-0.474
4	C	0.044
5	C	0.044
6	C	-0.187
7	H	0.100
8	H	0.060
9	H	0.103
10	H	0.077
11	H	0.103
12	H	0.077
13	H	0.110
14	H	0.095

	x	y	z	Total
	-0.841	2.050	0.000	2.216
CHELPG
AIM
ESP

	x	y	z
x	6.411	0.400	0.000
y	0.400	7.184	0.000
z	0.000	0.000	6.773

<r²>	137.540
(<r²>)^1/2	11.728

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

using model chemistry: HF/6-311G**

States and conformations

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