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	hartrees
Energy at 0K	-307.500012
Energy at 298.15K	-307.511164
HF Energy	-307.500012
Nuclear repulsion energy	263.062564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3098	3044	30.58
2	A'	3066	3014	33.61
3	A'	3051	2999	29.37
4	A'	2995	2944	31.48
5	A'	2919	2869	135.73
6	A'	2868	2819	94.31
7	A'	1482	1456	4.74
8	A'	1468	1443	0.34
9	A'	1445	1420	5.15
10	A'	1378	1354	17.64
11	A'	1289	1267	5.40
12	A'	1175	1155	34.26
13	A'	1138	1118	120.04
14	A'	1081	1062	42.50
15	A'	976	959	36.64
16	A'	888	873	13.63
17	A'	818	804	16.73
18	A'	633	622	3.25
19	A'	482	474	0.55
20	A'	429	422	10.26
21	A'	262	257	2.10
22	A"	3064	3011	48.28
23	A"	2911	2861	25.17
24	A"	1466	1441	4.49
25	A"	1403	1379	14.89
26	A"	1355	1331	1.25
27	A"	1337	1314	0.38
28	A"	1300	1277	1.25
29	A"	1223	1202	24.00
30	A"	1201	1180	0.18
31	A"	1020	1003	2.39
32	A"	977	960	133.84
33	A"	889	874	32.69
34	A"	867	852	13.87
35	A"	453	446	6.93
36	A"	258	254	2.20

Atom	x (Å)	y (Å)	z (Å)
C1	-0.624	-1.215	0.000
O2	0.018	-0.771	1.183
O3	0.018	-0.771	-1.183
C4	0.018	0.666	1.248
C5	0.018	0.666	-1.248
C6	0.685	1.257	0.000
H7	-0.571	-2.308	0.000
H8	-1.679	-0.865	0.000
H9	0.551	0.929	2.169
H10	-1.027	1.028	1.331
H11	0.551	0.929	-2.169
H12	-1.027	1.028	-1.331
H13	1.753	1.000	0.000
H14	0.592	2.354	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4173	1.4173	2.3469	2.3469	2.7971	1.0940	1.1122	3.2687	2.6394	3.2687	2.6394	3.2495	3.7705
O2	1.4173		2.3661	1.4381	2.8238	2.4404	2.0271	2.0707	2.0365	2.0850	3.7961	3.2630	2.7475	3.3900
O3	1.4173	2.3661		2.8238	1.4381	2.4404	2.0271	2.0707	3.7961	3.2630	2.0365	2.0850	2.7475	3.3900
C4	2.3469	1.4381	2.8238		2.4960	1.5336	3.2785	2.6038	1.0963	1.1082	3.4683	2.8061	2.1638	2.1763
C5	2.3469	2.8238	1.4381	2.4960		1.5336	3.2785	2.6038	3.4683	2.8061	1.0963	1.1082	2.1638	2.1763
C6	2.7971	2.4404	2.4404	1.5336	1.5336		3.7795	3.1765	2.1975	2.1803	2.1975	2.1803	1.0988	1.1010
H7	1.0940	2.0271	2.0271	3.2785	3.2785	3.7795		1.8197	4.0552	3.6205	4.0552	3.6205	4.0432	4.8047
H8	1.1122	2.0707	2.0707	2.6038	2.6038	3.1765	1.8197		3.5913	2.4043	3.5913	2.4043	3.9066	3.9393
H9	3.2687	2.0365	3.7961	1.0963	3.4683	2.1975	4.0552	3.5913		1.7888	4.3377	3.8405	2.4808	2.5950
H10	2.6394	2.0850	3.2630	1.1082	2.8061	2.1803	3.6205	2.4043	1.7888		3.8405	2.6626	3.0824	2.4800
H11	3.2687	3.7961	2.0365	3.4683	1.0963	2.1975	4.0552	3.5913	4.3377	3.8405		1.7888	2.4808	2.5950
H12	2.6394	3.2630	2.0850	2.8061	1.1082	2.1803	3.6205	2.4043	3.8405	2.6626	1.7888		3.0824	2.4800
H13	3.2495	2.7475	2.7475	2.1638	2.1638	1.0988	4.0432	3.9066	2.4808	3.0824	2.4808	3.0824		1.7835
H14	3.7705	3.3900	3.3900	2.1763	2.1763	1.1010	4.8047	3.9393	2.5950	2.4800	2.5950	2.4800	1.7835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	111.772	C1	O3	C5	111.772
O2	C1	O3	113.083	O2	C1	H7	107.383
O2	C1	H8	109.324	O2	C4	C6	110.761
O2	C4	H9	106.985	O2	C4	H10	110.290
O3	C1	H7	107.383	O3	C1	H8	109.324
O3	C5	C6	110.761	O3	C5	H11	106.985
O3	C5	H12	110.290	C4	C6	C5	108.236
C4	C6	H13	109.062	C4	C6	H14	110.801
C5	C6	H13	109.062	C5	C6	H14	110.801
C6	C4	H9	111.414	C6	C4	H10	109.548
C6	C5	H11	111.414	C6	C5	H12	109.548
H7	C1	H8	110.305	H9	C4	H10	107.775
H11	C5	H12	107.775	H13	C6	H14	108.844

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

using model chemistry: B97D3/6-31+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	0.040
2	O	-0.316
3	O	-0.316
4	C	-0.154
5	C	-0.154
6	C	-0.253
7	H	0.144
8	H	0.111
9	H	0.152
10	H	0.134
11	H	0.152
12	H	0.134
13	H	0.173
14	H	0.150

	x	y	z	Total
	-0.716	2.096	0.000	2.215
CHELPG
AIM
ESP

	x	y	z
x	7.785	0.434	0.000
y	0.434	8.722	0.000
z	0.000	0.000	8.339

<r²>	141.349
(<r²>)^1/2	11.889

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

using model chemistry: B97D3/6-31+G**

States and conformations

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