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	hartrees
Energy at 0K	-306.753851
Energy at 298.15K	-306.765225
Nuclear repulsion energy	264.547741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3024	33.65
2	A'	3142	2992	29.50
3	A'	3129	2979	21.26
4	A'	3074	2928	19.51
5	A'	3013	2870	98.27
6	A'	2974	2832	60.04
7	A'	1569	1494	5.39
8	A'	1552	1478	0.12
9	A'	1523	1450	5.16
10	A'	1447	1378	24.72
11	A'	1345	1281	4.79
12	A'	1244	1185	67.26
13	A'	1218	1160	114.03
14	A'	1142	1087	14.21
15	A'	1031	982	38.53
16	A'	945	900	8.04
17	A'	869	828	12.19
18	A'	663	631	5.82
19	A'	495	472	0.92
20	A'	450	429	11.79
21	A'	273	260	2.28
22	A"	3139	2989	42.23
23	A"	3005	2862	17.84
24	A"	1551	1477	2.09
25	A"	1476	1405	19.05
26	A"	1426	1358	0.26
27	A"	1400	1333	0.05
28	A"	1361	1296	1.74
29	A"	1289	1227	30.60
30	A"	1255	1195	1.64
31	A"	1133	1079	71.10
32	A"	1066	1015	57.36
33	A"	942	897	16.64
34	A"	925	880	0.78
35	A"	467	445	8.13
36	A"	274	261	2.37

Atom	x (Å)	y (Å)	z (Å)
C1	-0.629	-1.202	0.000
O2	0.016	-0.765	1.174
O3	0.016	-0.765	-1.174
C4	0.016	0.663	1.240
C5	0.016	0.663	-1.240
C6	0.693	1.242	0.000
H7	-0.587	-2.294	0.000
H8	-1.680	-0.852	0.000
H9	0.543	0.927	2.163
H10	-1.023	1.030	1.315
H11	0.543	0.927	-2.163
H12	-1.023	1.030	-1.315
H13	1.751	0.951	0.000
H14	0.634	2.340	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4088	1.4088	2.3306	2.3306	2.7790	1.0919	1.1080	3.2534	2.6212	3.2534	2.6212	3.2096	3.7607
O2	1.4088		2.3473	1.4295	2.8043	2.4217	2.0192	2.0645	2.0297	2.0799	3.7780	3.2404	2.7080	3.3766
O3	1.4088	2.3473		2.8043	1.4295	2.4217	2.0192	2.0645	3.7780	3.2404	2.0297	2.0799	2.7080	3.3766
C4	2.3306	1.4295	2.8043		2.4798	1.5269	3.2619	2.5899	1.0948	1.1053	3.4532	2.7829	2.1518	2.1754
C5	2.3306	2.8043	1.4295	2.4798		1.5269	3.2619	2.5899	3.4532	2.7829	1.0948	1.1053	2.1518	2.1754
C6	2.7790	2.4217	2.4217	1.5269	1.5269		3.7602	3.1648	2.1907	2.1727	2.1907	2.1727	1.0971	1.0995
H7	1.0919	2.0192	2.0192	3.2619	3.2619	3.7602		1.8090	4.0406	3.6012	4.0406	3.6012	3.9994	4.7917
H8	1.1080	2.0645	2.0645	2.5899	2.5899	3.1648	1.8090		3.5752	2.3883	3.5752	2.3883	3.8759	3.9424
H9	3.2534	2.0297	3.7780	1.0948	3.4532	2.1907	4.0406	3.5752		1.7835	4.3255	3.8156	2.4776	2.5849
H10	2.6212	2.0799	3.2404	1.1053	2.7829	2.1727	3.6012	2.3883	1.7835		3.8156	2.6304	3.0713	2.4883
H11	3.2534	3.7780	2.0297	3.4532	1.0948	2.1907	4.0406	3.5752	4.3255	3.8156		1.7835	2.4776	2.5849
H12	2.6212	3.2404	2.0799	2.7829	1.1053	2.1727	3.6012	2.3883	3.8156	2.6304	1.7835		3.0713	2.4883
H13	3.2096	2.7080	2.7080	2.1518	2.1518	1.0971	3.9994	3.8759	2.4776	3.0713	2.4776	3.0713		1.7821
H14	3.7607	3.3766	3.3766	2.1754	2.1754	1.0995	4.7917	3.9424	2.5849	2.4883	2.5849	2.4883	1.7821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	110.392	C1	O3	C5	110.392
O2	C1	O3	112.833	O2	C1	H7	107.010
O2	C1	H8	109.652	O2	C4	C6	109.960
O2	C4	H9	106.285	O2	C4	H10	109.617
O3	C1	H7	107.010	O3	C1	H8	109.652
O3	C5	C6	109.960	O3	C5	H11	106.285
O3	C5	H12	109.617	C4	C6	C5	108.595
C4	C6	H13	109.084	C4	C6	H14	110.800
C5	C6	H13	109.084	C5	C6	H14	110.800
C6	C4	H9	112.310	C6	C4	H10	110.245
C6	C5	H11	112.310	C6	C5	H12	110.245
H7	C1	H8	110.628	H9	C4	H10	108.320
H11	C5	H12	108.320	H13	C6	H14	108.445

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

using model chemistry: QCISD/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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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/6-31G*

States and conformations

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