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	hartrees
Energy at 0K	-307.436484
Energy at 298.15K	-307.448224
Nuclear repulsion energy	264.318625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3024	36.66
2	A'	3119	2995	31.98
3	A'	3105	2982	28.18
4	A'	3057	2936	21.92
5	A'	2982	2863	115.35
6	A'	2932	2816	77.18
7	A'	1540	1479	4.58
8	A'	1526	1465	0.05
9	A'	1499	1439	3.85
10	A'	1431	1374	27.01
11	A'	1331	1278	5.45
12	A'	1219	1171	61.64
13	A'	1188	1141	117.10
14	A'	1124	1080	24.49
15	A'	1014	974	37.81
16	A'	918	881	11.75
17	A'	850	816	11.94
18	A'	652	626	4.38
19	A'	493	473	0.48
20	A'	431	414	10.20
21	A'	266	256	1.88
22	A"	3116	2992	48.85
23	A"	2973	2855	20.59
24	A"	1524	1464	3.24
25	A"	1464	1406	20.15
26	A"	1404	1348	0.36
27	A"	1385	1330	0.16
28	A"	1345	1291	0.96
29	A"	1267	1217	29.04
30	A"	1242	1192	0.12
31	A"	1073	1031	53.94
32	A"	1033	992	79.10
33	A"	925	888	22.21
34	A"	901	866	1.47
35	A"	464	446	7.06
36	A"	261	251	1.77

Atom	x (Å)	y (Å)	z (Å)
C1	-0.617	-1.212	0.000
O2	0.016	-0.765	1.175
O3	0.016	-0.765	-1.175
C4	0.016	0.660	1.244
C5	0.016	0.660	-1.244
C6	0.682	1.254	0.000
H7	-0.557	-2.301	0.000
H8	-1.675	-0.882	0.000
H9	0.548	0.925	2.162
H10	-1.022	1.028	1.330
H11	0.548	0.925	-2.162
H12	-1.022	1.028	-1.330
H13	1.746	0.990	0.000
H14	0.598	2.348	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4072	1.4072	2.3351	2.3351	2.7870	1.0912	1.1082	3.2553	2.6361	3.2553	2.6361	3.2297	3.7616
O2	1.4072		2.3500	1.4269	2.8079	2.4292	2.0171	2.0623	2.0282	2.0774	3.7784	3.2509	2.7304	3.3782
O3	1.4072	2.3500		2.8079	1.4269	2.4292	2.0171	2.0623	3.7784	3.2509	2.0282	2.0774	2.7304	3.3782
C4	2.3351	1.4269	2.8079		2.4887	1.5314	3.2629	2.6051	1.0935	1.1046	3.4582	2.8004	2.1565	2.1766
C5	2.3351	2.8079	1.4269	2.4887		1.5314	3.2629	2.6051	3.4582	2.8004	1.0935	1.1046	2.1565	2.1766
C6	2.7870	2.4292	2.4292	1.5314	1.5314		3.7650	3.1813	2.1914	2.1741	2.1914	2.1741	1.0958	1.0975
H7	1.0912	2.0171	2.0171	3.2629	3.2629	3.7650		1.8064	4.0378	3.6149	4.0378	3.6149	4.0171	4.7909
H8	1.1082	2.0623	2.0623	2.6051	2.6051	3.1813	1.8064		3.5892	2.4174	3.5892	2.4174	3.8998	3.9503
H9	3.2553	2.0282	3.7784	1.0935	3.4582	2.1914	4.0378	3.5892		1.7799	4.3248	3.8308	2.4730	2.5893
H10	2.6361	2.0774	3.2509	1.1046	2.8004	2.1741	3.6149	2.4174	1.7799		3.8308	2.6608	3.0715	2.4780
H11	3.2553	3.7784	2.0282	3.4582	1.0935	2.1914	4.0378	3.5892	4.3248	3.8308		1.7799	2.4730	2.5893
H12	2.6361	3.2509	2.0774	2.8004	1.1046	2.1741	3.6149	2.4174	3.8308	2.6608	1.7799		3.0715	2.4780
H13	3.2297	2.7304	2.7304	2.1565	2.1565	1.0958	4.0171	3.8998	2.4730	3.0715	2.4730	3.0715		1.7779
H14	3.7616	3.3782	3.3782	2.1766	2.1766	1.0975	4.7909	3.9503	2.5893	2.4780	2.5893	2.4780	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	110.954	C1	O3	C5	110.954
O2	C1	O3	113.224	O2	C1	H7	106.995
O2	C1	H8	109.567	O2	C4	C6	110.351
O2	C4	H9	106.411	O2	C4	H10	109.638
O3	C1	H7	106.995	O3	C1	H8	109.567
O3	C5	C6	110.351	O3	C5	H11	106.411
O3	C5	H12	109.638	C4	C6	C5	108.691
C4	C6	H13	109.216	C4	C6	H14	110.688
C5	C6	H13	109.216	C5	C6	H14	110.688
C6	C4	H9	112.120	C6	C4	H10	110.079
C6	C5	H11	112.120	C6	C5	H12	110.079
H7	C1	H8	110.430	H9	C4	H10	108.141
H11	C5	H12	108.141	H13	C6	H14	108.315

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

using model chemistry: G3B3

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	0.177
2	O	-0.458
3	O	-0.458
4	C	-0.043
5	C	-0.043
6	C	-0.283
7	H	0.156
8	H	0.107
9	H	0.154
10	H	0.121
11	H	0.154
12	H	0.121
13	H	0.159
14	H	0.136

	x	y	z	Total
	-0.649	1.872	0.000	1.982
CHELPG
AIM
ESP

<r²>	139.826
(<r²>)^1/2	11.825

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

using model chemistry: G3B3

States and conformations

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