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	hartrees
Energy at 0K	-307.568674
Energy at 298.15K	-307.579764
Nuclear repulsion energy	262.163550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3033	3017	33.01
2	A'	3018	3002	33.69
3	A'	3008	2992	26.11
4	A'	2963	2947	22.33
5	A'	2876	2860	106.22
6	A'	2814	2799	79.79
7	A'	1466	1457	4.63
8	A'	1453	1445	0.02
9	A'	1429	1421	2.41
10	A'	1371	1363	20.18
11	A'	1279	1272	4.93
12	A'	1169	1163	25.45
13	A'	1120	1113	97.06
14	A'	1071	1065	50.14
15	A'	966	961	30.81
16	A'	874	869	11.35
17	A'	809	805	12.38
18	A'	625	621	2.63
19	A'	476	474	0.32
20	A'	420	418	8.35
21	A'	257	255	1.38
22	A"	3012	2996	47.83
23	A"	2868	2852	21.46
24	A"	1452	1444	3.00
25	A"	1401	1393	13.72
26	A"	1343	1335	0.67
27	A"	1328	1321	0.33
28	A"	1288	1281	0.47
29	A"	1209	1202	22.19
30	A"	1189	1183	0.04
31	A"	1000	995	0.07
32	A"	957	952	111.14
33	A"	881	876	27.31
34	A"	854	849	7.31
35	A"	450	447	5.61
36	A"	252	251	1.32

Atom	x (Å)	y (Å)	z (Å)
C1	-0.627	-1.216	0.000
O2	0.017	-0.774	1.187
O3	0.017	-0.774	-1.187
C4	0.017	0.665	1.254
C5	0.017	0.665	-1.254
C6	0.689	1.263	0.000
H7	-0.574	-2.313	0.000
H8	-1.689	-0.873	0.000
H9	0.553	0.930	2.177
H10	-1.027	1.037	1.340
H11	0.553	0.930	-2.177
H12	-1.027	1.037	-1.340
H13	1.759	1.003	0.000
H14	0.600	2.363	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4209	1.4209	2.3506	2.3506	2.8070	1.0987	1.1164	3.2768	2.6514	3.2768	2.6514	3.2585	3.7833
O2	1.4209		2.3735	1.4405	2.8331	2.4515	2.0319	2.0811	2.0423	2.0958	3.8087	3.2790	2.7568	3.4040
O3	1.4209	2.3735		2.8331	1.4405	2.4515	2.0319	2.0811	3.8087	3.2790	2.0423	2.0958	2.7568	3.4040
C4	2.3506	1.4405	2.8331		2.5073	1.5430	3.2853	2.6174	1.1000	1.1116	3.4825	2.8202	2.1727	2.1894
C5	2.3506	2.8331	1.4405	2.5073		1.5430	3.2853	2.6174	3.4825	2.8202	1.1000	1.1116	2.1727	2.1894
C6	2.8070	2.4515	2.4515	1.5430	1.5430		3.7933	3.1971	2.2068	2.1885	2.2068	2.1885	1.1016	1.1032
H7	1.0987	2.0319	2.0319	3.2853	3.2853	3.7933		1.8215	4.0658	3.6365	4.0658	3.6365	4.0551	4.8215
H8	1.1164	2.0811	2.0811	2.6174	2.6174	3.1971	1.8215		3.6082	2.4252	3.6082	2.4252	3.9260	3.9638
H9	3.2768	2.0423	3.8087	1.1000	3.4825	2.2068	4.0658	3.6082		1.7911	4.3545	3.8568	2.4903	2.6069
H10	2.6514	2.0958	3.2790	1.1116	2.8202	2.1885	3.6365	2.4252	1.7911		3.8568	2.6792	3.0917	2.4896
H11	3.2768	3.8087	2.0423	3.4825	1.1000	2.2068	4.0658	3.6082	4.3545	3.8568		1.7911	2.4903	2.6069
H12	2.6514	3.2790	2.0958	2.8202	1.1116	2.1885	3.6365	2.4252	3.8568	2.6792	1.7911		3.0917	2.4896
H13	3.2585	2.7568	2.7568	2.1727	2.1727	1.1016	4.0551	3.9260	2.4903	3.0917	2.4903	3.0917		1.7873
H14	3.7833	3.4040	3.4040	2.1894	2.1894	1.1032	4.8215	3.9638	2.6069	2.4896	2.6069	2.4896	1.7873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	110.462	C1	O3	C5	110.462
O2	C1	O3	113.275	O2	C1	H7	106.801
O2	C1	H8	109.631	O2	C4	C6	110.461
O2	C4	H9	106.232	O2	C4	H10	109.737
O3	C1	H7	106.801	O3	C1	H8	109.631
O3	C5	C6	110.461	O3	C5	H11	106.232
O3	C5	H12	109.737	C4	C6	C5	108.682
C4	C6	H13	109.347	C4	C6	H14	110.563
C5	C6	H13	109.347	C5	C6	H14	110.563
C6	C4	H9	112.145	C6	C4	H10	109.999
C6	C5	H11	112.145	C6	C5	H12	109.999
H7	C1	H8	110.636	H9	C4	H10	108.166
H11	C5	H12	108.166	H13	C6	H14	108.320

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.004
2	O	-0.178
3	O	-0.178
4	C	-0.073
5	C	-0.073
6	C	-0.164
7	H	0.100
8	H	0.057
9	H	0.094
10	H	0.073
11	H	0.094
12	H	0.073
13	H	0.098
14	H	0.079

	x	y	z	Total
	-0.535	1.684	0.000	1.767
CHELPG
AIM
ESP

	x	y	z
x	6.963	0.548	0.000
y	0.548	8.125	0.000
z	0.000	0.000	7.602

<r²>	141.785
(<r²>)^1/2	11.907

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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