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	hartrees
Energy at 0K	-307.600550
Energy at 298.15K	-307.611881
Nuclear repulsion energy	266.821150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3041	35.42
2	A'	3140	3010	30.94
3	A'	3126	2997	31.56
4	A'	3074	2946	22.67
5	A'	2992	2868	124.05
6	A'	2941	2819	89.82
7	A'	1521	1458	6.47
8	A'	1509	1446	1.16
9	A'	1477	1416	7.30
10	A'	1424	1365	17.43
11	A'	1338	1283	7.15
12	A'	1227	1177	137.40
13	A'	1200	1151	63.60
14	A'	1125	1078	13.23
15	A'	1025	983	43.23
16	A'	938	899	12.11
17	A'	863	828	11.10
18	A'	652	625	5.86
19	A'	484	464	0.33
20	A'	434	417	10.14
21	A'	270	259	1.82
22	A"	3137	3007	50.41
23	A"	2986	2862	20.57
24	A"	1507	1445	9.18
25	A"	1461	1400	11.65
26	A"	1400	1342	1.62
27	A"	1381	1324	0.23
28	A"	1356	1300	1.60
29	A"	1275	1222	34.15
30	A"	1247	1195	0.04
31	A"	1105	1059	68.36
32	A"	1051	1008	70.31
33	A"	939	900	18.74
34	A"	905	867	0.58
35	A"	461	442	6.75
36	A"	271	260	1.84

Atom	x (Å)	y (Å)	z (Å)
C1	-0.620	-1.191	0.000
O2	0.016	-0.759	1.163
O3	0.016	-0.759	-1.163
C4	0.016	0.653	1.230
C5	0.016	0.653	-1.230
C6	0.689	1.235	0.000
H7	-0.591	-2.276	0.000
H8	-1.664	-0.830	0.000
H9	0.530	0.922	2.151
H10	-1.021	1.014	1.298
H11	0.530	0.922	-2.151
H12	-1.021	1.014	-1.298
H13	1.744	0.954	0.000
H14	0.625	2.326	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3936	1.3936	2.3056	2.3056	2.7566	1.0861	1.1047	3.2266	2.5897	3.2266	2.5897	3.1913	3.7304
O2	1.3936		2.3251	1.4141	2.7781	2.4048	2.0051	2.0446	2.0168	2.0592	3.7508	3.2055	2.6963	3.3528
O3	1.3936	2.3251		2.7781	1.4141	2.4048	2.0051	2.0446	3.7508	3.2055	2.0168	2.0592	2.6963	3.3528
C4	2.3056	1.4141	2.7781		2.4593	1.5179	3.2344	2.5566	1.0885	1.1006	3.4297	2.7559	2.1416	2.1636
C5	2.3056	2.7781	1.4141	2.4593		1.5179	3.2344	2.5566	3.4297	2.7559	1.0885	1.1006	2.1416	2.1636
C6	2.7566	2.4048	2.4048	1.5179	1.5179		3.7375	3.1314	2.1792	2.1585	2.1792	2.1585	1.0913	1.0926
H7	1.0861	2.0051	2.0051	3.2344	3.2344	3.7375		1.8011	4.0137	3.5633	4.0137	3.5633	3.9851	4.7600
H8	1.1047	2.0446	2.0446	2.5566	2.5566	3.1314	1.8011		3.5371	2.3452	3.5371	2.3452	3.8466	3.8989
H9	3.2266	2.0168	3.7508	1.0885	3.4297	2.1792	4.0137	3.5371		1.7728	4.3013	3.7826	2.4695	2.5702
H10	2.5897	2.0592	3.2055	1.1006	2.7559	2.1585	3.5633	2.3452	1.7728		3.7826	2.5957	3.0549	2.4728
H11	3.2266	3.7508	2.0168	3.4297	1.0885	2.1792	4.0137	3.5371	4.3013	3.7826		1.7728	2.4695	2.5702
H12	2.5897	3.2055	2.0592	2.7559	1.1006	2.1585	3.5633	2.3452	3.7826	2.5957	1.7728		3.0549	2.4728
H13	3.1913	2.6963	2.6963	2.1416	2.1416	1.0913	3.9851	3.8466	2.4695	3.0549	2.4695	3.0549		1.7706
H14	3.7304	3.3528	3.3528	2.1636	2.1636	1.0926	4.7600	3.8989	2.5702	2.4728	2.5702	2.4728	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	110.403	C1	O3	C5	110.403
O2	C1	O3	113.065	O2	C1	H7	107.269
O2	C1	H8	109.307	O2	C4	C6	110.161
O2	C4	H9	106.669	O2	C4	H10	109.313
O3	C1	H7	107.269	O3	C1	H8	109.307
O3	C5	C6	110.161	O3	C5	H11	106.669
O3	C5	H12	109.313	C4	C6	C5	108.210
C4	C6	H13	109.235	C4	C6	H14	110.901
C5	C6	H13	109.235	C5	C6	H14	110.901
C6	C4	H9	112.413	C6	C4	H10	110.018
C6	C5	H11	112.413	C6	C5	H12	110.018
H7	C1	H8	110.594	H9	C4	H10	108.164
H11	C5	H12	108.164	H13	C6	H14	108.333

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

using model chemistry: B1B95/6-311G*

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	-0.089
2	O	-0.318
3	O	-0.318
4	C	-0.287
5	C	-0.287
6	C	-0.429
7	H	0.224
8	H	0.187
9	H	0.229
10	H	0.203
11	H	0.229
12	H	0.203
13	H	0.236
14	H	0.219

	x	y	z	Total
	-0.683	1.915	0.000	2.033
CHELPG
AIM
ESP

	x	y	z
x	6.863	0.459	0.000
y	0.459	7.659	0.000
z	0.000	0.000	7.219

<r²>	137.531
(<r²>)^1/2	11.727

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

using model chemistry: B1B95/6-311G*

States and conformations

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