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	hartrees
Energy at 0K	-306.932691
Energy at 298.15K	-306.943996
HF Energy	-305.889675
Nuclear repulsion energy	265.078188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3157	2990	0.00
2	A_g	3043	2882	0.00
3	A_g	1536	1455	0.00
4	A_g	1455	1378	0.00
5	A_g	1360	1289	0.00
6	A_g	1171	1109	0.00
7	A_g	1060	1004	0.00
8	A_g	869	823	0.00
9	A_g	450	427	0.00
10	A_g	434	411	0.00
11	A_u	3157	2990	77.00
12	A_u	3038	2877	50.99
13	A_u	1520	1440	1.68
14	A_u	1420	1345	25.98
15	A_u	1308	1239	38.89
16	A_u	1193	1130	155.45
17	A_u	1130	1070	7.75
18	A_u	917	868	20.76
19	A_u	253	239	1.45
20	B_g	3158	2991	0.00
21	B_g	3046	2885	0.00
22	B_g	1517	1437	0.00
23	B_g	1382	1309	0.00
24	B_g	1267	1200	0.00
25	B_g	1178	1115	0.00
26	B_g	883	836	0.00
27	B_g	473	448	0.00
28	B_u	3158	2991	51.69
29	B_u	3049	2888	151.65
30	B_u	1530	1449	15.39
31	B_u	1436	1360	2.06
32	B_u	1348	1276	9.30
33	B_u	1085	1027	10.61
34	B_u	921	872	70.76
35	B_u	619	587	12.82
36	B_u	289	274	21.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.758	1.158
C2	0.000	0.758	-1.158
C3	0.000	-0.758	1.158
C4	0.000	-0.758	-1.158
O5	-0.654	-1.257	0.000
O6	0.654	1.257	0.000
H7	-1.038	1.122	1.188
H8	-1.038	1.122	-1.188
H9	1.038	-1.122	-1.188
H10	1.038	-1.122	1.188
H11	0.542	1.155	-2.019
H12	0.542	1.155	2.019
H13	-0.542	-1.155	-2.019
H14	-0.542	-1.155	2.019

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3152	1.5169	2.7679	2.4142	1.4198	1.1002	2.5908	3.1805	2.1480	3.2469	1.0924	3.7478	2.1672
C2	2.3152		2.7679	1.5169	2.4142	1.4198	2.5908	1.1002	2.1480	3.1805	1.0924	3.2469	2.1672	3.7478
C3	1.5169	2.7679		2.3152	1.4198	2.4142	2.1480	3.1805	2.5908	1.1002	3.7478	2.1672	3.2469	1.0924
C4	2.7679	1.5169	2.3152		1.4198	2.4142	3.1805	2.1480	1.1002	2.5908	2.1672	3.7478	1.0924	3.2469
O5	2.4142	2.4142	1.4198	1.4198		2.8333	2.6864	2.6864	2.0719	2.0719	3.3649	3.3649	2.0247	2.0247
O6	1.4198	1.4198	2.4142	2.4142	2.8333		2.0719	2.0719	2.6864	2.6864	2.0247	2.0247	3.3649	3.3649
H7	1.1002	2.5908	2.1480	3.1805	2.6864	2.0719		2.3764	3.8719	3.0568	3.5756	1.7857	3.9642	2.4737
H8	2.5908	1.1002	3.1805	2.1480	2.6864	2.0719	2.3764		3.0568	3.8719	1.7857	3.5756	2.4737	3.9642
H9	3.1805	2.1480	2.5908	1.1002	2.0719	2.6864	3.8719	3.0568		2.3764	2.4737	3.9642	1.7857	3.5756
H10	2.1480	3.1805	1.1002	2.5908	2.0719	2.6864	3.0568	3.8719	2.3764		3.9642	2.4737	3.5756	1.7857
H11	3.2469	1.0924	3.7478	2.1672	3.3649	2.0247	3.5756	1.7857	2.4737	3.9642		4.0381	2.5515	4.7767
H12	1.0924	3.2469	2.1672	3.7478	3.3649	2.0247	1.7857	3.5756	3.9642	2.4737	4.0381		4.7767	2.5515
H13	3.7478	2.1672	3.2469	1.0924	2.0247	3.3649	3.9642	2.4737	1.7857	3.5756	2.5515	4.7767		4.0381
H14	2.1672	3.7478	1.0924	3.2469	2.0247	3.3649	2.4737	3.9642	3.5756	1.7857	4.7767	2.5515	4.0381

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.542	C1	C3	H10	109.289
C1	C3	H14	111.270	C1	O6	C2	109.236
C2	C4	O5	110.542	C2	C4	H9	109.289
C2	C4	H13	111.270	C3	C1	O6	110.542
C3	C1	H7	109.289	C3	C1	H12	111.270
C3	O5	C4	109.236	C4	C2	O6	110.542
C4	C2	H8	109.289	C4	C2	H11	111.270
O5	C3	H10	109.957	O5	C3	H14	106.678
O5	C4	H9	109.957	O5	C4	H13	106.678
O6	C1	H7	109.957	O6	C1	H12	106.678
O6	C2	H8	109.957	O6	C2	H11	106.678
H7	C1	H12	109.065	H8	C2	H11	109.065
H9	C4	H13	109.065	H10	C3	H14	109.065

All results from a given calculation for C₄H₈O₂ (1,4-Dioxane)

using model chemistry: MP2=FULL/6-311G*

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 (1,4-Dioxane)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₄H₈O₂ (1,4-Dioxane)