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	hartrees
Energy at 0K	-306.093536
Energy at 298.15K	-306.104771
Nuclear repulsion energy	266.538517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	3029	16.52
2	A'	3053	3008	15.10
3	A'	3047	3001	16.53
4	A'	2991	2946	14.20
5	A'	2885	2842	100.32
6	A'	2819	2777	89.33
7	A'	1429	1408	9.89
8	A'	1417	1395	4.84
9	A'	1394	1373	11.21
10	A'	1349	1329	12.06
11	A'	1271	1252	6.12
12	A'	1197	1179	179.48
13	A'	1151	1134	12.10
14	A'	1078	1062	3.61
15	A'	1004	989	41.74
16	A'	919	906	10.17
17	A'	849	836	9.58
18	A'	633	624	4.76
19	A'	476	469	0.81
20	A'	449	443	10.09
21	A'	273	269	2.28
22	A"	3051	3005	26.79
23	A"	2878	2835	15.86
24	A"	1417	1396	16.17
25	A"	1372	1351	5.93
26	A"	1331	1311	4.83
27	A"	1309	1290	0.43
28	A"	1284	1265	3.75
29	A"	1216	1197	31.91
30	A"	1184	1166	0.10
31	A"	1090	1074	58.76
32	A"	1026	1010	76.65
33	A"	917	903	22.96
34	A"	867	854	1.28
35	A"	455	448	7.07
36	A"	274	270	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.617	-1.190	0.000
O2	0.018	-0.760	1.164
O3	0.018	-0.760	-1.164
C4	0.018	0.652	1.227
C5	0.018	0.652	-1.227
C6	0.686	1.232	0.000
H7	-0.596	-2.290	0.000
H8	-1.673	-0.811	0.000
H9	0.533	0.930	2.161
H10	-1.036	1.014	1.289
H11	0.533	0.930	-2.161
H12	-1.036	1.014	-1.289
H13	1.756	0.958	0.000
H14	0.612	2.335	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3939	1.3939	2.3020	2.3020	2.7500	1.1006	1.1224	3.2379	2.5879	3.2379	2.5879	3.2005	3.7329
O2	1.3939		2.3280	1.4127	2.7762	2.4016	2.0187	2.0537	2.0281	2.0673	3.7648	3.2059	2.7065	3.3592
O3	1.3939	2.3280		2.7762	1.4127	2.4016	2.0187	2.0537	3.7648	3.2059	2.0281	2.0673	2.7065	3.3592
C4	2.3020	1.4127	2.7762		2.4534	1.5125	3.2462	2.5503	1.1022	1.1165	3.4377	2.7521	2.1494	2.1659
C5	2.3020	2.7762	1.4127	2.4534		1.5125	3.2462	2.5503	3.4377	2.7521	1.1022	1.1165	2.1494	2.1659
C6	2.7500	2.4016	2.4016	1.5125	1.5125		3.7484	3.1207	2.1872	2.1623	2.1872	2.1623	1.1048	1.1054
H7	1.1006	2.0187	2.0187	3.2462	3.2462	3.7484		1.8301	4.0390	3.5745	4.0390	3.5745	4.0104	4.7805
H8	1.1224	2.0537	2.0537	2.5503	2.5503	3.1207	1.8301		3.5448	2.3237	3.5448	2.3237	3.8586	3.8882
H9	3.2379	2.0281	3.7648	1.1022	3.4377	2.1872	4.0390	3.5448		1.7965	4.3216	3.7911	2.4833	2.5786
H10	2.5879	2.0673	3.2059	1.1165	2.7521	2.1623	3.5745	2.3237	1.7965		3.7911	2.5790	3.0762	2.4745
H11	3.2379	3.7648	2.0281	3.4377	1.1022	2.1872	4.0390	3.5448	4.3216	3.7911		1.7965	2.4833	2.5786
H12	2.5879	3.2059	2.0673	2.7521	1.1165	2.1623	3.5745	2.3237	3.7911	2.5790	1.7965		3.0762	2.4745
H13	3.2005	2.7065	2.7065	2.1494	2.1494	1.1048	4.0104	3.8586	2.4833	3.0762	2.4833	3.0762		1.7904
H14	3.7329	3.3592	3.3592	2.1659	2.1659	1.1054	4.7805	3.8882	2.5786	2.4745	2.5786	2.4745	1.7904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	110.209	C1	O3	C5	110.209
O2	C1	O3	113.244	O2	C1	H7	107.464
O2	C1	H8	108.928	O2	C4	C6	110.320
O2	C4	H9	106.846	O2	C4	H10	109.086
O3	C1	H7	107.464	O3	C1	H8	108.928
O3	C5	C6	110.320	O3	C5	H11	106.846
O3	C5	H12	109.086	C4	C6	C5	108.393
C4	C6	H13	109.424	C4	C6	H14	110.688
C5	C6	H13	109.424	C5	C6	H14	110.688
C6	C4	H9	112.596	C6	C4	H10	109.751
C6	C5	H11	112.596	C6	C5	H12	109.751
H7	C1	H8	110.812	H9	C4	H10	108.135
H11	C5	H12	108.135	H13	C6	H14	108.208

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

using model chemistry: LSDA/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	-0.037
2	O	-0.274
3	O	-0.274
4	C	-0.275
5	C	-0.275
6	C	-0.275
7	H	0.175
8	H	0.141
9	H	0.183
10	H	0.169
11	H	0.183
12	H	0.169
13	H	0.208
14	H	0.184

	x	y	z	Total
	-0.638	2.054	0.000	2.151
CHELPG
AIM
ESP

	x	y	z
x	7.986	0.382	0.000
y	0.382	8.738	0.000
z	0.000	0.000	8.358

<r²>	138.186
(<r²>)^1/2	11.755

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

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

States and conformations

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