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	hartrees
Energy at 0K	-306.736714
Energy at 298.15K	-306.748122
Nuclear repulsion energy	265.023813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3013	31.16
2	A'	3179	2984	26.85
3	A'	3167	2973	18.87
4	A'	3112	2921	16.35
5	A'	3049	2862	89.75
6	A'	3008	2824	61.09
7	A'	1582	1485	5.31
8	A'	1564	1468	0.24
9	A'	1533	1439	5.55
10	A'	1458	1369	24.63
11	A'	1356	1273	5.06
12	A'	1256	1179	95.82
13	A'	1232	1156	91.28
14	A'	1151	1081	10.86
15	A'	1043	979	39.77
16	A'	954	895	8.26
17	A'	879	825	10.79
18	A'	670	628	5.95
19	A'	499	468	0.88
20	A'	450	423	12.08
21	A'	273	257	2.38
22	A"	3176	2981	38.30
23	A"	3042	2855	16.57
24	A"	1563	1467	2.79
25	A"	1488	1397	19.11
26	A"	1436	1348	0.42
27	A"	1409	1323	0.02
28	A"	1373	1289	2.02
29	A"	1299	1219	35.13
30	A"	1265	1187	0.98
31	A"	1155	1084	72.23
32	A"	1077	1011	49.48
33	A"	953	894	15.86
34	A"	933	875	0.01
35	A"	472	443	8.04
36	A"	274	257	2.40

Atom	x (Å)	y (Å)	z (Å)
C1	-0.626	-1.202	0.000
O2	0.016	-0.763	1.171
O3	0.016	-0.763	-1.171
C4	0.016	0.661	1.239
C5	0.016	0.661	-1.239
C6	0.692	1.242	0.000
H7	-0.581	-2.291	0.000
H8	-1.677	-0.858	0.000
H9	0.543	0.925	2.159
H10	-1.021	1.028	1.316
H11	0.543	0.925	-2.159
H12	-1.021	1.028	-1.316
H13	1.747	0.952	0.000
H14	0.631	2.337	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4054	1.4054	2.3276	2.3276	2.7764	1.0896	1.1056	3.2479	2.6192	3.2479	2.6192	3.2054	3.7555
O2	1.4054		2.3412	1.4259	2.7989	2.4181	2.0148	2.0602	2.0256	2.0750	3.7698	3.2351	2.7040	3.3704
O3	1.4054	2.3412		2.7989	1.4259	2.4181	2.0148	2.0602	3.7698	3.2351	2.0256	2.0750	2.7040	3.3704
C4	2.3276	1.4259	2.7989		2.4776	1.5260	3.2562	2.5896	1.0923	1.1027	3.4482	2.7813	2.1487	2.1729
C5	2.3276	2.7989	1.4259	2.4776		1.5260	3.2562	2.5896	3.4482	2.7813	1.0923	1.1027	2.1487	2.1729
C6	2.7764	2.4181	2.4181	1.5260	1.5260		3.7547	3.1649	2.1870	2.1702	2.1870	2.1702	1.0945	1.0967
H7	1.0896	2.0148	2.0148	3.2562	3.2562	3.7547		1.8040	4.0324	3.5970	4.0324	3.5970	3.9922	4.7835
H8	1.1056	2.0602	2.0602	2.5896	2.5896	3.1649	1.8040		3.5724	2.3910	3.5724	2.3910	3.8730	3.9408
H9	3.2479	2.0256	3.7698	1.0923	3.4482	2.1870	4.0324	3.5724		1.7794	4.3175	3.8115	2.4722	2.5811
H10	2.6192	2.0750	3.2351	1.1027	2.7813	2.1702	3.5970	2.3910	1.7794		3.8115	2.6314	3.0659	2.4845
H11	3.2479	3.7698	2.0256	3.4482	1.0923	2.1870	4.0324	3.5724	4.3175	3.8115		1.7794	2.4722	2.5811
H12	2.6192	3.2351	2.0750	2.7813	1.1027	2.1702	3.5970	2.3910	3.8115	2.6314	1.7794		3.0659	2.4845
H13	3.2054	2.7040	2.7040	2.1487	2.1487	1.0945	3.9922	3.8730	2.4722	3.0659	2.4722	3.0659		1.7783
H14	3.7555	3.3704	3.3704	2.1729	2.1729	1.0967	4.7835	3.9408	2.5811	2.4845	2.5811	2.4845	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	110.585	C1	O3	C5	110.585
O2	C1	O3	112.807	O2	C1	H7	107.031
O2	C1	H8	109.692	O2	C4	C6	109.960
O2	C4	H9	106.342	O2	C4	H10	109.625
O3	C1	H7	107.031	O3	C1	H8	109.692
O3	C5	C6	109.960	O3	C5	H11	106.342
O3	C5	H12	109.625	C4	C6	C5	108.551
C4	C6	H13	109.050	C4	C6	H14	110.828
C5	C6	H13	109.050	C5	C6	H14	110.828
C6	C4	H9	112.230	C6	C4	H10	110.259
C6	C5	H11	112.230	C6	C5	H12	110.259
H7	C1	H8	110.528	H9	C4	H10	108.322
H11	C5	H12	108.322	H13	C6	H14	108.498

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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