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	hartrees
Energy at 0K	-306.834929
Energy at 298.15K	-306.846303
Nuclear repulsion energy	264.360942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3042	35.37
2	A'	3141	3013	31.32
3	A'	3130	3003	25.37
4	A'	3072	2947	19.64
5	A'	3005	2883	112.81
6	A'	2960	2840	71.53
7	A'	1516	1455	4.14
8	A'	1501	1440	0.17
9	A'	1468	1408	6.57
10	A'	1424	1366	28.86
11	A'	1326	1272	6.79
12	A'	1228	1178	105.04
13	A'	1205	1156	85.10
14	A'	1122	1077	8.82
15	A'	1020	978	38.14
16	A'	939	901	7.97
17	A'	863	828	12.23
18	A'	657	630	5.03
19	A'	491	472	0.65
20	A'	447	429	10.76
21	A'	269	259	1.56
22	A"	3136	3009	45.01
23	A"	2997	2875	20.70
24	A"	1500	1439	5.06
25	A"	1457	1398	21.20
26	A"	1403	1346	0.52
27	A"	1374	1318	0.93
28	A"	1345	1291	1.13
29	A"	1267	1216	34.48
30	A"	1235	1185	0.21
31	A"	1127	1082	75.95
32	A"	1059	1016	54.72
33	A"	936	898	11.53
34	A"	909	872	0.05
35	A"	466	448	6.32
36	A"	272	261	2.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.629	-1.196	0.000
O2	0.016	-0.767	1.173
O3	0.016	-0.767	-1.173
C4	0.016	0.657	1.242
C5	0.016	0.657	-1.242
C6	0.696	1.243	0.000
H7	-0.604	-2.295	0.000
H8	-1.684	-0.831	0.000
H9	0.544	0.929	2.171
H10	-1.030	1.032	1.314
H11	0.544	0.929	-2.171
H12	-1.030	1.032	-1.314
H13	1.762	0.952	0.000
H14	0.630	2.348	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4060	1.4060	2.3224	2.3224	2.7760	1.0995	1.1164	3.2565	2.6172	3.2565	2.6172	3.2144	3.7606
O2	1.4060		2.3463	1.4258	2.8040	2.4248	2.0239	2.0670	2.0373	2.0857	3.7867	3.2428	2.7165	3.3843
O3	1.4060	2.3463		2.8040	1.4258	2.4248	2.0239	2.0670	3.7867	3.2428	2.0373	2.0857	2.7165	3.3843
C4	2.3224	1.4258	2.8040		2.4845	1.5327	3.2625	2.5789	1.1022	1.1136	3.4646	2.7873	2.1630	2.1858
C5	2.3224	2.8040	1.4258	2.4845		1.5327	3.2625	2.5789	3.4646	2.7873	1.1022	1.1136	2.1630	2.1858
C6	2.7760	2.4248	2.4248	1.5327	1.5327		3.7697	3.1577	2.1991	2.1796	2.1991	2.1796	1.1051	1.1063
H7	1.0995	2.0239	2.0239	3.2625	3.2625	3.7697		1.8193	4.0529	3.6023	4.0529	3.6023	4.0178	4.8039
H8	1.1164	2.0670	2.0670	2.5789	2.5789	3.1577	1.8193		3.5744	2.3719	3.5744	2.3719	3.8806	3.9321
H9	3.2565	2.0373	3.7867	1.1022	3.4646	2.1991	4.0529	3.5744		1.7948	4.3424	3.8252	2.4900	2.5950
H10	2.6172	2.0857	3.2428	1.1136	2.7873	2.1796	3.6023	2.3719	1.7948		3.8252	2.6278	3.0869	2.4926
H11	3.2565	3.7867	2.0373	3.4646	1.1022	2.1991	4.0529	3.5744	4.3424	3.8252		1.7948	2.4900	2.5950
H12	2.6172	3.2428	2.0857	2.7873	1.1136	2.1796	3.6023	2.3719	3.8252	2.6278	1.7948		3.0869	2.4926
H13	3.2144	2.7165	2.7165	2.1630	2.1630	1.1051	4.0178	3.8806	2.4900	3.0869	2.4900	3.0869		1.7971
H14	3.7606	3.3843	3.3843	2.1858	2.1858	1.1063	4.8039	3.9321	2.5950	2.4926	2.5950	2.4926	1.7971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	110.193	C1	O3	C5	110.193
O2	C1	O3	113.103	O2	C1	H7	107.127
O2	C1	H8	109.527	O2	C4	C6	110.039
O2	C4	H9	106.692	O2	C4	H10	109.829
O3	C1	H7	107.127	O3	C1	H8	109.527
O3	C5	C6	110.039	O3	C5	H11	106.692
O3	C5	H12	109.829	C4	C6	C5	108.294
C4	C6	H13	109.096	C4	C6	H14	110.807
C5	C6	H13	109.096	C5	C6	H14	110.807
C6	C4	H9	112.121	C6	C4	H10	109.890
C6	C5	H11	112.121	C6	C5	H12	109.890
H7	C1	H8	110.374	H9	C4	H10	108.195
H11	C5	H12	108.195	H13	C6	H14	108.710

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

using model chemistry: QCISD/cc-pVDZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C4H8O2 (1,3-Dioxane)

using model chemistry: QCISD/cc-pVDZ

States and conformations

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