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	hartrees
Energy at 0K	-307.609511
Energy at 298.15K	-307.620834
Nuclear repulsion energy	266.756492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3035	30.93
2	A'	3135	3010	27.54
3	A'	3124	2999	26.63
4	A'	3071	2948	19.27
5	A'	2986	2867	113.50
6	A'	2931	2814	87.83
7	A'	1505	1445	6.17
8	A'	1494	1434	1.17
9	A'	1463	1405	7.17
10	A'	1414	1358	16.01
11	A'	1328	1275	7.02
12	A'	1221	1172	144.30
13	A'	1194	1146	55.69
14	A'	1116	1072	9.76
15	A'	1020	980	42.77
16	A'	935	898	11.71
17	A'	861	827	11.02
18	A'	648	622	5.97
19	A'	481	462	0.29
20	A'	429	412	9.79
21	A'	268	257	1.82
22	A"	3132	3007	44.21
23	A"	2980	2861	18.74
24	A"	1493	1433	8.93
25	A"	1447	1389	10.22
26	A"	1391	1335	1.88
27	A"	1371	1316	0.30
28	A"	1344	1291	1.72
29	A"	1264	1214	33.62
30	A"	1236	1187	0.01
31	A"	1102	1058	65.43
32	A"	1049	1007	69.27
33	A"	936	899	18.63
34	A"	900	864	0.62
35	A"	459	441	6.79
36	A"	269	258	1.77

Atom	x (Å)	y (Å)	z (Å)
C1	-0.622	-1.190	0.000
O2	0.017	-0.760	1.163
O3	0.017	-0.760	-1.163
C4	0.017	0.653	1.230
C5	0.017	0.653	-1.230
C6	0.691	1.235	0.000
H7	-0.596	-2.276	0.000
H8	-1.665	-0.826	0.000
H9	0.530	0.924	2.150
H10	-1.021	1.015	1.295
H11	0.530	0.924	-2.150
H12	-1.021	1.015	-1.295
H13	1.744	0.952	0.000
H14	0.624	2.325	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3944	1.3944	2.3064	2.3064	2.7580	1.0861	1.1050	3.2282	2.5881	3.2282	2.5881	3.1923	3.7299
O2	1.3944		2.3250	1.4148	2.7786	2.4055	2.0063	2.0455	2.0185	2.0600	3.7513	3.2037	2.6961	3.3525
O3	1.3944	2.3250		2.7786	1.4148	2.4055	2.0063	2.0455	3.7513	3.2037	2.0185	2.0600	2.6961	3.3525
C4	2.3064	1.4148	2.7786		2.4598	1.5184	3.2356	2.5553	1.0882	1.1005	3.4295	2.7533	2.1418	2.1627
C5	2.3064	2.7786	1.4148	2.4598		1.5184	3.2356	2.5553	3.4295	2.7533	1.0882	1.1005	2.1418	2.1627
C6	2.7580	2.4055	2.4055	1.5184	1.5184		3.7396	3.1304	2.1784	2.1573	2.1784	2.1573	1.0910	1.0921
H7	1.0861	2.0063	2.0063	3.2356	3.2356	3.7396		1.8019	4.0163	3.5620	4.0163	3.5620	3.9873	4.7603
H8	1.1050	2.0455	2.0455	2.5553	2.5553	3.1304	1.8019		3.5365	2.3411	3.5365	2.3411	3.8455	3.8950
H9	3.2282	2.0185	3.7513	1.0882	3.4295	2.1784	4.0163	3.5365		1.7739	4.3002	3.7791	2.4692	2.5682
H10	2.5881	2.0600	3.2037	1.1005	2.7533	2.1573	3.5620	2.3411	1.7739		3.7791	2.5894	3.0539	2.4695
H11	3.2282	3.7513	2.0185	3.4295	1.0882	2.1784	4.0163	3.5365	4.3002	3.7791		1.7739	2.4692	2.5682
H12	2.5881	3.2037	2.0600	2.7533	1.1005	2.1573	3.5620	2.3411	3.7791	2.5894	1.7739		3.0539	2.4695
H13	3.1923	2.6961	2.6961	2.1418	2.1418	1.0910	3.9873	3.8455	2.4692	3.0539	2.4692	3.0539		1.7720
H14	3.7299	3.3525	3.3525	2.1627	2.1627	1.0921	4.7603	3.8950	2.5682	2.4695	2.5682	2.4695	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	110.368	C1	O3	C5	110.368
O2	C1	O3	112.959	O2	C1	H7	107.306
O2	C1	H8	109.302	O2	C4	C6	110.138
O2	C4	H9	106.775	O2	C4	H10	109.328
O3	C1	H7	107.306	O3	C1	H8	109.302
O3	C5	C6	110.138	O3	C5	H11	106.775
O3	C5	H12	109.328	C4	C6	C5	108.184
C4	C6	H13	109.231	C4	C6	H14	110.820
C5	C6	H13	109.231	C5	C6	H14	110.820
C6	C4	H9	112.332	C6	C4	H10	109.890
C6	C5	H11	112.332	C6	C5	H12	109.890
H7	C1	H8	110.641	H9	C4	H10	108.284
H11	C5	H12	108.284	H13	C6	H14	108.529

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

using model chemistry: B1B95/6-311G**

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	0.113
2	O	-0.343
3	O	-0.343
4	C	-0.097
5	C	-0.097
6	C	-0.253
7	H	0.134
8	H	0.101
9	H	0.137
10	H	0.118
11	H	0.137
12	H	0.118
13	H	0.148
14	H	0.129

	x	y	z	Total
	-0.700	1.904	0.000	2.028
CHELPG
AIM
ESP

	x	y	z
x	6.934	0.478	0.000
y	0.478	7.764	0.000
z	0.000	0.000	7.335

<r²>	137.520
(<r²>)^1/2	11.727

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

using model chemistry: B1B95/6-311G**

States and conformations

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