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	hartrees
Energy at 0K	-307.613969
Energy at 298.15K	-307.625168
Nuclear repulsion energy	264.895715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3107	2991	0.00
2	A_g	2987	2875	0.00
3	A_g	1501	1445	0.00
4	A_g	1431	1378	0.00
5	A_g	1344	1294	0.00
6	A_g	1151	1108	0.00
7	A_g	1035	996	0.00
8	A_g	858	826	0.00
9	A_g	435	419	0.00
10	A_g	418	402	0.00
11	A_u	3105	2989	105.74
12	A_u	2979	2868	52.76
13	A_u	1487	1431	1.59
14	A_u	1398	1346	21.81
15	A_u	1294	1245	44.40
16	A_u	1163	1119	179.64
17	A_u	1114	1072	5.64
18	A_u	902	868	17.26
19	A_u	245	235	1.27
20	B_g	3105	2989	0.00
21	B_g	2990	2879	0.00
22	B_g	1485	1430	0.00
23	B_g	1364	1313	0.00
24	B_g	1252	1205	0.00
25	B_g	1153	1110	0.00
26	B_g	867	834	0.00
27	B_g	484	466	0.00
28	B_u	3106	2990	60.21
29	B_u	2996	2884	202.17
30	B_u	1495	1439	15.72
31	B_u	1416	1363	3.69
32	B_u	1332	1282	10.67
33	B_u	1072	1032	10.72
34	B_u	905	872	74.75
35	B_u	607	584	12.96
36	B_u	268	258	19.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.759	1.164
C2	0.000	0.759	-1.164
C3	0.000	-0.759	1.164
C4	0.000	-0.759	-1.164
O5	-0.636	-1.258	0.000
O6	0.636	1.258	0.000
H7	-1.037	1.127	1.212
H8	-1.037	1.127	-1.212
H9	1.037	-1.127	-1.212
H10	1.037	-1.127	1.212
H11	0.553	1.157	-2.019
H12	0.553	1.157	2.019
H13	-0.553	-1.157	-2.019
H14	-0.553	-1.157	2.019

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3285	1.5179	2.7796	2.4143	1.4174	1.1016	2.6185	3.2059	2.1528	3.2555	1.0930	3.7563	2.1694
C2	2.3285		2.7796	1.5179	2.4143	1.4174	2.6185	1.1016	2.1528	3.2059	1.0930	3.2555	2.1694	3.7563
C3	1.5179	2.7796		2.3285	1.4174	2.4143	2.1528	3.2059	2.6185	1.1016	3.7563	2.1694	3.2555	1.0930
C4	2.7796	1.5179	2.3285		1.4174	2.4143	3.2059	2.1528	1.1016	2.6185	2.1694	3.7563	1.0930	3.2555
O5	2.4143	2.4143	1.4174	1.4174		2.8196	2.7053	2.7053	2.0700	2.0700	3.3648	3.3648	2.0235	2.0235
O6	1.4174	1.4174	2.4143	2.4143	2.8196		2.0700	2.0700	2.7053	2.7053	2.0235	2.0235	3.3648	3.3648
H7	1.1016	2.6185	2.1528	3.2059	2.7053	2.0700		2.4236	3.9060	3.0632	3.6011	1.7834	3.9861	2.4702
H8	2.6185	1.1016	3.2059	2.1528	2.7053	2.0700	2.4236		3.0632	3.9060	1.7834	3.6011	2.4702	3.9861
H9	3.2059	2.1528	2.6185	1.1016	2.0700	2.7053	3.9060	3.0632		2.4236	2.4702	3.9861	1.7834	3.6011
H10	2.1528	3.2059	1.1016	2.6185	2.0700	2.7053	3.0632	3.9060	2.4236		3.9861	2.4702	3.6011	1.7834
H11	3.2555	1.0930	3.7563	2.1694	3.3648	2.0235	3.6011	1.7834	2.4702	3.9861		4.0385	2.5639	4.7836
H12	1.0930	3.2555	2.1694	3.7563	3.3648	2.0235	1.7834	3.6011	3.9861	2.4702	4.0385		4.7836	2.5639
H13	3.7563	2.1694	3.2555	1.0930	2.0235	3.3648	3.9861	2.4702	1.7834	3.6011	2.5639	4.7836		4.0385
H14	2.1694	3.7563	1.0930	3.2555	2.0235	3.3648	2.4702	3.9861	3.6011	1.7834	4.7836	2.5639	4.0385

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.625	C1	C3	H10	109.511
C1	C3	H14	111.341	C1	O6	C2	110.449
C2	C4	O5	110.625	C2	C4	H9	109.511
C2	C4	H13	111.341	C3	C1	O6	110.625
C3	C1	H7	109.511	C3	C1	H12	111.341
C3	O5	C4	110.449	C4	C2	O6	110.625
C4	C2	H8	109.511	C4	C2	H11	111.341
O5	C3	H10	109.888	O5	C3	H14	106.711
O5	C4	H9	109.888	O5	C4	H13	106.711
O6	C1	H7	109.888	O6	C1	H12	106.711
O6	C2	H8	109.888	O6	C2	H11	106.711
H7	C1	H12	108.710	H8	C2	H11	108.710
H9	C4	H13	108.710	H10	C3	H14	108.710

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

using model chemistry: B3PW91/6-311G*

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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Number	Element	Mulliken
1	C	-0.254
2	C	-0.254
3	C	-0.254
4	C	-0.254
5	O	-0.332
6	O	-0.332
7	H	0.204
8	H	0.204
9	H	0.204
10	H	0.204
11	H	0.216
12	H	0.216
13	H	0.216
14	H	0.216

<r²>	139.133
(<r²>)^1/2	11.795

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

using model chemistry: B3PW91/6-311G*

States and conformations

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