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	hartrees
Energy at 0K	-307.544131
Energy at 298.15K	-307.555338
Nuclear repulsion energy	264.674221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3120	2985	0.00
2	A_g	3001	2871	0.00
3	A_g	1517	1452	0.00
4	A_g	1444	1381	0.00
5	A_g	1346	1288	0.00
6	A_g	1157	1107	0.00
7	A_g	1043	998	0.00
8	A_g	867	829	0.00
9	A_g	438	419	0.00
10	A_g	419	401	0.00
11	A_u	3118	2983	93.64
12	A_u	2994	2864	48.50
13	A_u	1503	1438	0.13
14	A_u	1409	1348	28.02
15	A_u	1298	1242	47.90
16	A_u	1178	1127	175.40
17	A_u	1121	1072	3.15
18	A_u	908	869	15.98
19	A_u	251	240	1.20
20	B_g	3118	2983	0.00
21	B_g	3005	2875	0.00
22	B_g	1501	1436	0.00
23	B_g	1372	1312	0.00
24	B_g	1252	1198	0.00
25	B_g	1170	1119	0.00
26	B_g	875	837	0.00
27	B_g	488	467	0.00
28	B_u	3119	2984	57.98
29	B_u	3010	2880	173.50
30	B_u	1511	1446	11.71
31	B_u	1429	1367	5.12
32	B_u	1333	1275	10.28
33	B_u	1077	1031	10.08
34	B_u	915	875	66.75
35	B_u	609	583	13.03
36	B_u	270	259	18.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.760	1.164
C2	0.000	0.760	-1.164
C3	0.000	-0.760	1.164
C4	0.000	-0.760	-1.164
O5	-0.637	-1.260	0.000
O6	0.637	1.260	0.000
H7	-1.039	1.127	1.215
H8	-1.039	1.127	-1.215
H9	1.039	-1.127	-1.215
H10	1.039	-1.127	1.215
H11	0.554	1.156	-2.022
H12	0.554	1.156	2.022
H13	-0.554	-1.156	-2.022
H14	-0.554	-1.156	2.022

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3275	1.5209	2.7804	2.4168	1.4175	1.1034	2.6214	3.2095	2.1556	3.2573	1.0952	3.7584	2.1713
C2	2.3275		2.7804	1.5209	2.4168	1.4175	2.6214	1.1034	2.1556	3.2095	1.0952	3.2573	2.1713	3.7584
C3	1.5209	2.7804		2.3275	1.4175	2.4168	2.1556	3.2095	2.6214	1.1034	3.7584	2.1713	3.2573	1.0952
C4	2.7804	1.5209	2.3275		1.4175	2.4168	3.2095	2.1556	1.1034	2.6214	2.1713	3.7584	1.0952	3.2573
O5	2.4168	2.4168	1.4175	1.4175		2.8231	2.7083	2.7083	2.0744	2.0744	3.3675	3.3675	2.0260	2.0260
O6	1.4175	1.4175	2.4168	2.4168	2.8231		2.0744	2.0744	2.7083	2.7083	2.0260	2.0260	3.3675	3.3675
H7	1.1034	2.6214	2.1556	3.2095	2.7083	2.0744		2.4292	3.9123	3.0668	3.6075	1.7865	3.9901	2.4696
H8	2.6214	1.1034	3.2095	2.1556	2.7083	2.0744	2.4292		3.0668	3.9123	1.7865	3.6075	2.4696	3.9901
H9	3.2095	2.1556	2.6214	1.1034	2.0744	2.7083	3.9123	3.0668		2.4292	2.4696	3.9901	1.7865	3.6075
H10	2.1556	3.2095	1.1034	2.6214	2.0744	2.7083	3.0668	3.9123	2.4292		3.9901	2.4696	3.6075	1.7865
H11	3.2573	1.0952	3.7584	2.1713	3.3675	2.0260	3.6075	1.7865	2.4696	3.9901		4.0433	2.5635	4.7874
H12	1.0952	3.2573	2.1713	3.7584	3.3675	2.0260	1.7865	3.6075	3.9901	2.4696	4.0433		4.7874	2.5635
H13	3.7584	2.1713	3.2573	1.0952	2.0260	3.3675	3.9901	2.4696	1.7865	3.6075	2.5635	4.7874		4.0433
H14	2.1713	3.7584	1.0952	3.2573	2.0260	3.3675	2.4696	3.9901	3.6075	1.7865	4.7874	2.5635	4.0433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.621	C1	C3	H10	109.422
C1	C3	H14	111.157	C1	O6	C2	110.368
C2	C4	O5	110.621	C2	C4	H9	109.422
C2	C4	H13	111.157	C3	C1	O6	110.621
C3	C1	H7	109.422	C3	C1	H12	111.157
C3	O5	C4	110.368	C4	C2	O6	110.621
C4	C2	H8	109.422	C4	C2	H11	111.157
O5	C3	H10	110.122	O5	C3	H14	106.774
O5	C4	H9	110.122	O5	C4	H13	106.774
O6	C1	H7	110.122	O6	C1	H12	106.774
O6	C2	H8	110.122	O6	C2	H11	106.774
H7	C1	H12	108.697	H8	C2	H11	108.697
H9	C4	H13	108.697	H10	C3	H14	108.697

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

using model chemistry: B3PW91/6-31G*

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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Number	Element	Mulliken	ESP
1	C	-0.094	0.060
2	C	-0.094	0.060
3	C	-0.094	0.052
4	C	-0.094	0.052
5	O	-0.464	-0.350
6	O	-0.464	-0.354
7	H	0.154	0.056
8	H	0.154	0.056
9	H	0.154	0.057
10	H	0.154	0.057
11	H	0.173	0.063
12	H	0.173	0.063
13	H	0.173	0.064
14	H	0.173	0.064

<r²>	139.074
(<r²>)^1/2	11.793

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

using model chemistry: B3PW91/6-31G*

States and conformations

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