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	hartrees
Energy at 0K	-306.761232
Energy at 298.15K	-306.772650
HF Energy	-305.832212
Nuclear repulsion energy	265.283790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3013	31.10
2	A'	3180	2984	26.49
3	A'	3168	2972	18.95
4	A'	3113	2921	16.11
5	A'	3049	2861	89.71
6	A'	3008	2823	61.13
7	A'	1583	1485	5.36
8	A'	1565	1469	0.26
9	A'	1534	1439	5.69
10	A'	1461	1370	24.38
11	A'	1359	1275	5.13
12	A'	1258	1180	101.71
13	A'	1234	1158	86.24
14	A'	1153	1082	10.40
15	A'	1045	980	39.85
16	A'	955	896	8.32
17	A'	881	826	10.67
18	A'	671	629	5.96
19	A'	500	469	0.89
20	A'	452	424	12.08
21	A'	274	257	2.38
22	A"	3176	2980	38.28
23	A"	3042	2855	16.34
24	A"	1564	1467	2.97
25	A"	1490	1398	18.81
26	A"	1438	1349	0.47
27	A"	1412	1325	0.03
28	A"	1376	1291	2.02
29	A"	1301	1221	35.65
30	A"	1268	1189	0.83
31	A"	1158	1087	72.56
32	A"	1079	1012	49.04
33	A"	954	896	15.85
34	A"	934	877	0.01
35	A"	473	444	8.03
36	A"	275	258	2.40

Atom	x (Å)	y (Å)	z (Å)
C1	-0.615	-1.206	0.000
O2	0.014	-0.761	1.169
O3	0.014	-0.761	-1.169
C4	0.014	0.657	1.239
C5	0.014	0.657	-1.239
C6	0.684	1.248	0.000
H7	-0.550	-2.295	0.000
H8	-1.676	-0.890	0.000
H9	0.548	0.921	2.155
H10	-1.020	1.032	1.324
H11	0.548	0.921	-2.155
H12	-1.020	1.032	-1.324
H13	1.744	0.975	0.000
H14	0.606	2.341	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4003	1.4003	2.3242	2.3242	2.7763	1.0901	1.1076	3.2435	2.6320	3.2435	2.6320	3.2127	3.7520
O2	1.4003		2.3379	1.4191	2.7940	2.4181	2.0096	2.0591	2.0208	2.0754	3.7627	3.2397	2.7148	3.3672
O3	1.4003	2.3379		2.7940	1.4191	2.4181	2.0096	2.0591	3.7627	3.2397	2.0208	2.0754	2.7148	3.3672
C4	2.3242	1.4191	2.7940		2.4777	1.5271	3.2503	2.6045	1.0924	1.1033	3.4453	2.7886	2.1511	2.1731
C5	2.3242	2.7940	1.4191	2.4777		1.5271	3.2503	2.6045	3.4453	2.7886	1.0924	1.1033	2.1511	2.1731
C6	2.7763	2.4181	2.4181	1.5271	1.5271		3.7509	3.1838	2.1834	2.1680	2.1834	2.1680	1.0945	1.0964
H7	1.0901	2.0096	2.0096	3.2503	3.2503	3.7509		1.8005	4.0234	3.6112	4.0234	3.6112	3.9941	4.7780
H8	1.1076	2.0591	2.0591	2.6045	2.6045	3.1838	1.8005		3.5872	2.4241	3.5872	2.4241	3.8952	3.9558
H9	3.2435	2.0208	3.7627	1.0924	3.4453	2.1834	4.0234	3.5872		1.7781	4.3091	3.8169	2.4647	2.5813
H10	2.6320	2.0754	3.2397	1.1033	2.7886	2.1680	3.6112	2.4241	1.7781		3.8169	2.6472	3.0648	2.4718
H11	3.2435	3.7627	2.0208	3.4453	1.0924	2.1834	4.0234	3.5872	4.3091	3.8169		1.7781	2.4647	2.5813
H12	2.6320	3.2397	2.0754	2.7886	1.1033	2.1680	3.6112	2.4241	3.8169	2.6472	1.7781		3.0648	2.4718
H13	3.2127	2.7148	2.7148	2.1511	2.1511	1.0945	3.9941	3.8952	2.4647	3.0648	2.4647	3.0648		1.7777
H14	3.7520	3.3672	3.3672	2.1731	2.1731	1.0964	4.7780	3.9558	2.5813	2.4718	2.5813	2.4718	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	111.048	C1	O3	C5	111.048
O2	C1	O3	113.190	O2	C1	H7	106.932
O2	C1	H8	109.835	O2	C4	C6	110.270
O2	C4	H9	106.422	O2	C4	H10	110.094
O3	C1	H7	106.932	O3	C1	H8	109.835
O3	C5	C6	110.270	O3	C5	H11	106.422
O3	C5	H12	110.094	C4	C6	C5	108.438
C4	C6	H13	109.167	C4	C6	H14	110.788
C5	C6	H13	109.167	C5	C6	H14	110.788
C6	C4	H9	111.853	C6	C4	H10	109.975
C6	C5	H11	111.853	C6	C5	H12	109.975
H7	C1	H8	110.017	H9	C4	H10	108.147
H11	C5	H12	108.147	H13	C6	H14	108.465

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

using model chemistry: MP3=FULL/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=FULL/6-31G*

States and conformations

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