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	hartrees
Energy at 0K	-307.333999
Energy at 298.15K	-307.345323
HF Energy	-307.046885
Nuclear repulsion energy	264.750837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3028	34.63
2	A'	3158	2998	29.67
3	A'	3143	2984	23.30
4	A'	3089	2933	20.76
5	A'	3021	2868	106.22
6	A'	2976	2825	72.59
7	A'	1562	1482	5.05
8	A'	1546	1468	0.08
9	A'	1518	1441	4.31
10	A'	1444	1371	25.84
11	A'	1344	1275	5.07
12	A'	1233	1170	54.99
13	A'	1203	1142	121.10
14	A'	1135	1078	24.08
15	A'	1023	971	38.00
16	A'	932	885	9.98
17	A'	860	816	12.85
18	A'	657	623	4.98
19	A'	494	469	0.60
20	A'	441	419	10.66
21	A'	271	257	2.05
22	A"	3155	2995	44.15
23	A"	3013	2860	19.19
24	A"	1545	1466	2.39
25	A"	1475	1401	19.65
26	A"	1420	1347	0.29
27	A"	1399	1328	0.02
28	A"	1357	1288	1.18
29	A"	1282	1217	29.08
30	A"	1253	1189	0.51
31	A"	1095	1039	56.46
32	A"	1048	994	76.59
33	A"	934	887	20.27
34	A"	913	867	2.74
35	A"	465	442	7.47
36	A"	268	254	1.95

Atom	x (Å)	y (Å)	z (Å)
C1	-0.611	-1.215	0.000
O2	0.014	-0.762	1.169
O3	0.014	-0.762	-1.169
C4	0.014	0.654	1.240
C5	0.014	0.654	-1.240
C6	0.681	1.258	0.000
H7	-0.544	-2.302	0.000
H8	-1.673	-0.898	0.000
H9	0.552	0.926	2.151
H10	-1.015	1.041	1.329
H11	0.552	0.926	-2.151
H12	-1.015	1.041	-1.329
H13	1.740	0.989	0.000
H14	0.593	2.350	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4010	1.4010	2.3290	2.3290	2.7906	1.0893	1.1077	3.2502	2.6496	3.2502	2.6496	3.2223	3.7631
O2	1.4010		2.3376	1.4178	2.7943	2.4271	2.0127	2.0568	2.0252	2.0822	3.7626	3.2478	2.7215	3.3740
O3	1.4010	2.3376		2.7943	1.4178	2.4271	2.0127	2.0568	3.7626	3.2478	2.0252	2.0822	2.7215	3.3740
C4	2.3290	1.4178	2.7943		2.4805	1.5321	3.2544	2.6066	1.0921	1.1033	3.4443	2.7945	2.1511	2.1792
C5	2.3290	2.7943	1.4178	2.4805		1.5321	3.2544	2.6066	3.4443	2.7945	1.0921	1.1033	2.1511	2.1792
C6	2.7906	2.4271	2.4271	1.5321	1.5321		3.7654	3.1921	2.1803	2.1654	2.1803	2.1654	1.0927	1.0952
H7	1.0893	2.0127	2.0127	3.2544	3.2544	3.7654		1.8016	4.0309	3.6287	4.0309	3.6287	4.0055	4.7893
H8	1.1077	2.0568	2.0568	2.6066	2.6066	3.1921	1.8016		3.5922	2.4413	3.5922	2.4413	3.8992	3.9605
H9	3.2502	2.0252	3.7626	1.0921	3.4443	2.1803	4.0309	3.5922		1.7738	4.3018	3.8182	2.4577	2.5801
H10	2.6496	2.0822	3.2478	1.1033	2.7945	2.1654	3.6287	2.4413	1.7738		3.8182	2.6576	3.0590	2.4628
H11	3.2502	3.7626	2.0252	3.4443	1.0921	2.1803	4.0309	3.5922	4.3018	3.8182		1.7738	2.4577	2.5801
H12	2.6496	3.2478	2.0822	2.7945	1.1033	2.1654	3.6287	2.4413	3.8182	2.6576	1.7738		3.0590	2.4628
H13	3.2223	2.7215	2.7215	2.1511	2.1511	1.0927	4.0055	3.8992	2.4577	3.0590	2.4577	3.0590		1.7798
H14	3.7631	3.3740	3.3740	2.1792	2.1792	1.0952	4.7893	3.9605	2.5801	2.4628	2.5801	2.4628	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	111.427	C1	O3	C5	111.427
O2	C1	O3	113.074	O2	C1	H7	107.183
O2	C1	H8	109.582	O2	C4	C6	110.671
O2	C4	H9	106.875	O2	C4	H10	110.752
O3	C1	H7	107.183	O3	C1	H8	109.582
O3	C5	C6	110.671	O3	C5	H11	106.875
O3	C5	H12	110.752	C4	C6	C5	108.092
C4	C6	H13	108.919	C4	C6	H14	110.993
C5	C6	H13	108.919	C5	C6	H14	110.993
C6	C4	H9	111.263	C6	C4	H10	109.427
C6	C5	H11	111.263	C6	C5	H12	109.427
H7	C1	H8	110.172	H9	C4	H10	107.795
H11	C5	H12	107.795	H13	C6	H14	108.879

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

using model chemistry: B2PLYP/6-31G*

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	0.223
2	O	-0.530
3	O	-0.530
4	C	-0.034
5	C	-0.034
6	C	-0.312
7	H	0.172
8	H	0.121
9	H	0.168
10	H	0.133
11	H	0.168
12	H	0.133
13	H	0.173
14	H	0.149

	x	y	z
x	6.370	0.434	0.000
y	0.434	7.347	0.000
z	0.000	0.000	6.816

<r²>	139.374
(<r²>)^1/2	11.806

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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