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	hartrees
Energy at 0K	-306.827057
Energy at 298.15K	-306.838447
Nuclear repulsion energy	264.813775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3046	25.60
2	A'	3196	3012	27.64
3	A'	3178	2994	24.73
4	A'	3119	2939	21.47
5	A'	3065	2888	103.52
6	A'	3031	2856	63.77
7	A'	1571	1480	3.03
8	A'	1555	1466	0.22
9	A'	1524	1436	4.84
10	A'	1454	1370	24.18
11	A'	1348	1270	5.92
12	A'	1246	1174	100.86
13	A'	1223	1152	87.14
14	A'	1140	1074	12.15
15	A'	1031	971	37.40
16	A'	946	892	8.63
17	A'	870	820	13.66
18	A'	665	626	5.77
19	A'	495	467	0.82
20	A'	442	417	11.39
21	A'	270	254	2.47
22	A"	3194	3009	36.26
23	A"	3058	2882	17.51
24	A"	1553	1463	2.79
25	A"	1479	1394	22.07
26	A"	1432	1349	0.66
27	A"	1408	1327	0.16
28	A"	1365	1287	2.03
29	A"	1290	1216	35.57
30	A"	1258	1185	0.50
31	A"	1145	1079	72.49
32	A"	1069	1007	60.46
33	A"	942	887	20.40
34	A"	924	870	0.85
35	A"	466	439	8.03
36	A"	270	254	2.95

Atom	x (Å)	y (Å)	z (Å)
C1	-0.624	-1.209	0.000
O2	0.017	-0.764	1.172
O3	0.017	-0.764	-1.172
C4	0.017	0.663	1.241
C5	0.017	0.663	-1.241
C6	0.685	1.246	0.000
H7	-0.575	-2.294	0.000
H8	-1.670	-0.864	0.000
H9	0.547	0.924	2.155
H10	-1.018	1.024	1.325
H11	0.547	0.924	-2.155
H12	-1.018	1.024	-1.325
H13	1.742	0.976	0.000
H14	0.606	2.337	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4078	1.4078	2.3362	2.3362	2.7829	1.0854	1.1013	3.2506	2.6260	3.2506	2.6260	3.2208	3.7537
O2	1.4078		2.3433	1.4290	2.8035	2.4212	2.0154	2.0563	2.0242	2.0715	3.7680	3.2401	2.7159	3.3671
O3	1.4078	2.3433		2.8035	1.4290	2.4212	2.0154	2.0563	3.7680	3.2401	2.0242	2.0715	2.7159	3.3671
C4	2.3362	1.4290	2.8035		2.4826	1.5255	3.2608	2.5918	1.0883	1.0988	3.4475	2.7899	2.1481	2.1657
C5	2.3362	2.8035	1.4290	2.4826		1.5255	3.2608	2.5918	3.4475	2.7899	1.0883	1.0988	2.1481	2.1657
C6	2.7829	2.4212	2.4212	1.5255	1.5255		3.7575	3.1620	2.1836	2.1684	2.1836	2.1684	1.0913	1.0932
H7	1.0854	2.0154	2.0154	3.2608	3.2608	3.7575		1.8010	4.0316	3.5994	4.0316	3.5994	4.0071	4.7788
H8	1.1013	2.0563	2.0563	2.5918	2.5918	3.1620	1.8010		3.5715	2.3964	3.5715	2.3964	3.8762	3.9276
H9	3.2506	2.0242	3.7680	1.0883	3.4475	2.1836	4.0316	3.5715		1.7745	4.3104	3.8167	2.4648	2.5780
H10	2.6260	2.0715	3.2401	1.0988	2.7899	2.1684	3.5994	2.3964	1.7745		3.8167	2.6490	3.0614	2.4731
H11	3.2506	3.7680	2.0242	3.4475	1.0883	2.1836	4.0316	3.5715	4.3104	3.8167		1.7745	2.4648	2.5780
H12	2.6260	3.2401	2.0715	2.7899	1.0988	2.1684	3.5994	2.3964	3.8167	2.6490	1.7745		3.0614	2.4731
H13	3.2208	2.7159	2.7159	2.1481	2.1481	1.0913	4.0071	3.8762	2.4648	3.0614	2.4648	3.0614		1.7726
H14	3.7537	3.3671	3.3671	2.1657	2.1657	1.0932	4.7788	3.9276	2.5780	2.4731	2.5780	2.4731	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	110.874	C1	O3	C5	110.874
O2	C1	O3	112.662	O2	C1	H7	107.164
O2	C1	H8	109.465	O2	C4	C6	110.021
O2	C4	H9	106.260	O2	C4	H10	109.368
O3	C1	H7	107.164	O3	C1	H8	109.465
O3	C5	C6	110.021	O3	C5	H11	106.260
O3	C5	H12	109.368	C4	C6	C5	108.913
C4	C6	H13	109.222	C4	C6	H14	110.493
C5	C6	H13	109.222	C5	C6	H14	110.493
C6	C4	H9	112.236	C6	C4	H10	110.380
C6	C5	H11	112.236	C6	C5	H12	110.380
H7	C1	H8	110.891	H9	C4	H10	108.458
H11	C5	H12	108.458	H13	C6	H14	108.474

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

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

States and conformations

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