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	hartrees
Energy at 0K	-307.561021
Energy at 298.15K	-307.572217
Nuclear repulsion energy	264.465556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3108	2999	0.00
2	A_g	2980	2875	0.00
3	A_g	1463	1412	0.00
4	A_g	1416	1366	0.00
5	A_g	1322	1276	0.00
6	A_g	1135	1095	0.00
7	A_g	1042	1005	0.00
8	A_g	861	831	0.00
9	A_g	435	420	0.00
10	A_g	415	400	0.00
11	A_u	3106	2997	90.84
12	A_u	2973	2869	50.31
13	A_u	1448	1397	1.08
14	A_u	1382	1333	28.58
15	A_u	1274	1230	51.61
16	A_u	1173	1132	170.82
17	A_u	1097	1058	2.68
18	A_u	905	874	17.67
19	A_u	245	237	0.91
20	B_g	3105	2997	0.00
21	B_g	2983	2879	0.00
22	B_g	1445	1394	0.00
23	B_g	1338	1291	0.00
24	B_g	1227	1184	0.00
25	B_g	1155	1114	0.00
26	B_g	860	830	0.00
27	B_g	487	470	0.00
28	B_u	3106	2997	49.12
29	B_u	2988	2883	182.06
30	B_u	1458	1407	13.81
31	B_u	1393	1344	4.96
32	B_u	1308	1262	11.92
33	B_u	1065	1028	10.90
34	B_u	909	878	70.59
35	B_u	603	582	11.29
36	B_u	266	257	16.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.760	1.163
C2	0.000	0.760	-1.163
C3	0.000	-0.760	1.163
C4	0.000	-0.760	-1.163
O5	-0.636	-1.261	0.000
O6	0.636	1.261	0.000
H7	-1.046	1.128	1.216
H8	-1.046	1.128	-1.216
H9	1.046	-1.128	-1.216
H10	1.046	-1.128	1.216
H11	0.556	1.156	-2.027
H12	0.556	1.156	2.027
H13	-0.556	-1.156	-2.027
H14	-0.556	-1.156	2.027

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3269	1.5193	2.7790	2.4168	1.4177	1.1098	2.6252	3.2125	2.1587	3.2625	1.1007	3.7626	2.1737
C2	2.3269		2.7790	1.5193	2.4168	1.4177	2.6252	1.1098	2.1587	3.2125	1.1007	3.2625	2.1737	3.7626
C3	1.5193	2.7790		2.3269	1.4177	2.4168	2.1587	3.2125	2.6252	1.1098	3.7626	2.1737	3.2625	1.1007
C4	2.7790	1.5193	2.3269		1.4177	2.4168	3.2125	2.1587	1.1098	2.6252	2.1737	3.7626	1.1007	3.2625
O5	2.4168	2.4168	1.4177	1.4177		2.8247	2.7118	2.7118	2.0798	2.0798	3.3721	3.3721	2.0311	2.0311
O6	1.4177	1.4177	2.4168	2.4168	2.8247		2.0798	2.0798	2.7118	2.7118	2.0311	2.0311	3.3721	3.3721
H7	1.1098	2.6252	2.1587	3.2125	2.7118	2.0798		2.4323	3.9218	3.0764	3.6169	1.7950	3.9969	2.4730
H8	2.6252	1.1098	3.2125	2.1587	2.7118	2.0798	2.4323		3.0764	3.9218	1.7950	3.6169	2.4730	3.9969
H9	3.2125	2.1587	2.6252	1.1098	2.0798	2.7118	3.9218	3.0764		2.4323	2.4730	3.9969	1.7950	3.6169
H10	2.1587	3.2125	1.1098	2.6252	2.0798	2.7118	3.0764	3.9218	2.4323		3.9969	2.4730	3.6169	1.7950
H11	3.2625	1.1007	3.7626	2.1737	3.3721	2.0311	3.6169	1.7950	2.4730	3.9969		4.0536	2.5657	4.7974
H12	1.1007	3.2625	2.1737	3.7626	3.3721	2.0311	1.7950	3.6169	3.9969	2.4730	4.0536		4.7974	2.5657
H13	3.7626	2.1737	3.2625	1.1007	2.0311	3.3721	3.9969	2.4730	1.7950	3.6169	2.5657	4.7974		4.0536
H14	2.1737	3.7626	1.1007	3.2625	2.0311	3.3721	2.4730	3.9969	3.6169	1.7950	4.7974	2.5657	4.0536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.702	C1	C3	H10	109.398
C1	C3	H14	111.119	C1	O6	C2	110.305
C2	C4	O5	110.702	C2	C4	H9	109.398
C2	C4	H13	111.119	C3	C1	O6	110.702
C3	C1	H7	109.398	C3	C1	H12	111.119
C3	O5	C4	110.305	C4	C2	O6	110.702
C4	C2	H8	109.398	C4	C2	H11	111.119
O5	C3	H10	110.148	O5	C3	H14	106.839
O5	C4	H9	110.148	O5	C4	H13	106.839
O6	C1	H7	110.148	O6	C1	H12	106.839
O6	C2	H8	110.148	O6	C2	H11	106.839
H7	C1	H12	108.586	H8	C2	H11	108.586
H9	C4	H13	108.586	H10	C3	H14	108.586

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

using model chemistry: B3PW91/cc-pVDZ

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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Number	Element	Mulliken
1	C	0.097
2	C	0.097
3	C	0.097
4	C	0.097
5	O	-0.327
6	O	-0.327
7	H	0.028
8	H	0.028
9	H	0.028
10	H	0.028
11	H	0.038
12	H	0.038
13	H	0.038
14	H	0.038

<r²>	139.332
(<r²>)^1/2	11.804

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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