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	hartrees
Energy at 0K	-306.743953
Energy at 298.15K	-306.755347
HF Energy	-305.831637
Nuclear repulsion energy	264.803409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3015	32.10
2	A'	3155	2986	27.88
3	A'	3142	2974	19.53
4	A'	3087	2922	17.16
5	A'	3029	2867	90.95
6	A'	2990	2830	59.03
7	A'	1575	1490	5.08
8	A'	1557	1474	0.21
9	A'	1527	1446	5.38
10	A'	1453	1376	24.82
11	A'	1350	1278	4.95
12	A'	1252	1185	98.70
13	A'	1229	1163	87.74
14	A'	1148	1086	10.51
15	A'	1039	984	39.25
16	A'	950	899	8.00
17	A'	876	829	11.06
18	A'	668	632	5.98
19	A'	498	471	0.89
20	A'	449	425	12.13
21	A'	273	258	2.37
22	A"	3152	2983	38.89
23	A"	3022	2860	17.47
24	A"	1556	1473	2.59
25	A"	1482	1403	19.31
26	A"	1432	1355	0.38
27	A"	1405	1330	0.04
28	A"	1367	1294	2.00
29	A"	1295	1226	34.53
30	A"	1260	1193	1.38
31	A"	1153	1092	73.60
32	A"	1074	1016	48.69
33	A"	949	899	15.78
34	A"	930	880	0.07
35	A"	470	445	8.14
36	A"	273	259	2.42

Atom	x (Å)	y (Å)	z (Å)
C1	-0.625	-1.207	0.000
O2	0.016	-0.764	1.171
O3	0.016	-0.764	-1.171
C4	0.016	0.662	1.241
C5	0.016	0.662	-1.241
C6	0.689	1.244	0.000
H7	-0.579	-2.297	0.000
H8	-1.677	-0.862	0.000
H9	0.543	0.928	2.163
H10	-1.023	1.027	1.319
H11	0.543	0.928	-2.163
H12	-1.023	1.027	-1.319
H13	1.748	0.958	0.000
H14	0.626	2.341	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4070	1.4070	2.3334	2.3334	2.7816	1.0916	1.1067	3.2554	2.6243	3.2554	2.6243	3.2124	3.7624
O2	1.4070		2.3426	1.4281	2.8022	2.4205	2.0195	2.0614	2.0303	2.0761	3.7755	3.2386	2.7086	3.3745
O3	1.4070	2.3426		2.8022	1.4281	2.4205	2.0195	2.0614	3.7755	3.2386	2.0303	2.0761	2.7086	3.3745
C4	2.3334	1.4281	2.8022		2.4812	1.5267	3.2642	2.5945	1.0944	1.1042	3.4539	2.7862	2.1505	2.1749
C5	2.3334	2.8022	1.4281	2.4812		1.5267	3.2642	2.5945	3.4539	2.7862	1.0944	1.1042	2.1505	2.1749
C6	2.7816	2.4205	2.4205	1.5267	1.5267		3.7623	3.1683	2.1905	2.1722	2.1905	2.1722	1.0963	1.0987
H7	1.0916	2.0195	2.0195	3.2642	3.2642	3.7623		1.8068	4.0421	3.6039	4.0421	3.6039	4.0020	4.7929
H8	1.1067	2.0614	2.0614	2.5945	2.5945	3.1683	1.8068		3.5790	2.3951	3.5790	2.3951	3.8786	3.9457
H9	3.2554	2.0303	3.7755	1.0944	3.4539	2.1905	4.0421	3.5790		1.7816	4.3251	3.8185	2.4757	2.5849
H10	2.6243	2.0761	3.2386	1.1042	2.7862	2.1722	3.6039	2.3951	1.7816		3.8185	2.6374	3.0693	2.4873
H11	3.2554	3.7755	2.0303	3.4539	1.0944	2.1905	4.0421	3.5790	4.3251	3.8185		1.7816	2.4757	2.5849
H12	2.6243	3.2386	2.0761	2.7862	1.1042	2.1722	3.6039	2.3951	3.8185	2.6374	1.7816		3.0693	2.4873
H13	3.2124	2.7086	2.7086	2.1505	2.1505	1.0963	4.0020	3.8786	2.4757	3.0693	2.4757	3.0693		1.7805
H14	3.7624	3.3745	3.3745	2.1749	2.1749	1.0987	4.7929	3.9457	2.5849	2.4873	2.5849	2.4873	1.7805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	110.772	C1	O3	C5	110.772
O2	C1	O3	112.705	O2	C1	H7	107.167
O2	C1	H8	109.601	O2	C4	C6	109.958
O2	C4	H9	106.440	O2	C4	H10	109.473
O3	C1	H7	107.167	O3	C1	H8	109.601
O3	C5	C6	109.958	O3	C5	H11	106.440
O3	C5	H12	109.473	C4	C6	C5	108.698
C4	C6	H13	109.033	C4	C6	H14	110.812
C5	C6	H13	109.033	C5	C6	H14	110.812
C6	C4	H9	112.331	C6	C4	H10	110.274
C6	C5	H11	112.331	C6	C5	H12	110.274
H7	C1	H8	110.552	H9	C4	H10	108.258
H11	C5	H12	108.258	H13	C6	H14	108.416

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

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

States and conformations

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