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	hartrees
Energy at 0K	-307.809905
Energy at 298.15K	-307.821184
Nuclear repulsion energy	264.942392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	3023	27.10
2	A'	3094	2998	26.84
3	A'	3077	2981	30.00
4	A'	3034	2939	21.28
5	A'	2963	2871	106.44
6	A'	2913	2822	79.47
7	A'	1515	1468	5.03
8	A'	1503	1456	0.35
9	A'	1474	1428	4.72
10	A'	1410	1366	11.90
11	A'	1320	1279	5.99
12	A'	1210	1172	49.63
13	A'	1174	1137	119.86
14	A'	1110	1076	30.67
15	A'	1005	973	36.41
16	A'	909	881	14.26
17	A'	840	814	13.09
18	A'	653	632	3.56
19	A'	495	480	0.50
20	A'	427	414	10.28
21	A'	264	255	1.90
22	A"	3092	2995	40.54
23	A"	2956	2864	17.61
24	A"	1499	1452	4.66
25	A"	1438	1393	8.37
26	A"	1385	1342	2.02
27	A"	1374	1331	0.00
28	A"	1332	1290	1.75
29	A"	1254	1215	27.99
30	A"	1231	1193	0.01
31	A"	1053	1020	22.82
32	A"	1017	986	103.77
33	A"	914	885	27.94
34	A"	891	863	5.07
35	A"	465	450	6.88
36	A"	258	250	1.88

Atom	x (Å)	y (Å)	z (Å)
C1	-0.613	-1.215	0.000
O2	0.017	-0.764	1.170
O3	0.017	-0.764	-1.170
C4	0.017	0.660	1.243
C5	0.017	0.660	-1.243
C6	0.672	1.256	0.000
H7	-0.554	-2.300	0.000
H8	-1.666	-0.885	0.000
H9	0.553	0.923	2.152
H10	-1.016	1.020	1.338
H11	0.553	0.923	-2.152
H12	-1.016	1.020	-1.338
H13	1.736	1.016	0.000
H14	0.569	2.343	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4039	1.4039	2.3362	2.3362	2.7857	1.0861	1.1028	3.2501	2.6358	3.2501	2.6358	3.2398	3.7497
O2	1.4039		2.3404	1.4254	2.8015	2.4245	2.0138	2.0535	2.0238	2.0682	3.7642	3.2466	2.7367	3.3655
O3	1.4039	2.3404		2.8015	1.4254	2.4245	2.0138	2.0535	3.7642	3.2466	2.0238	2.0682	2.7367	3.3655
C4	2.3362	1.4254	2.8015		2.4853	1.5259	3.2604	2.6009	1.0879	1.0987	3.4469	2.8033	2.1503	2.1638
C5	2.3362	2.8015	1.4254	2.4853		1.5259	3.2604	2.6009	3.4469	2.8033	1.0879	1.0987	2.1503	2.1638
C6	2.7857	2.4245	2.4245	1.5259	1.5259		3.7615	3.1705	2.1810	2.1673	2.1810	2.1673	1.0905	1.0919
H7	1.0861	2.0138	2.0138	3.2604	3.2604	3.7615		1.7986	4.0302	3.6086	4.0302	3.6086	4.0297	4.7769
H8	1.1028	2.0535	2.0535	2.6009	2.6009	3.1705	1.7986		3.5812	2.4169	3.5812	2.4169	3.8969	3.9265
H9	3.2501	2.0238	3.7642	1.0879	3.4469	2.1810	4.0302	3.5812		1.7708	4.3042	3.8281	2.4574	2.5787
H10	2.6358	2.0682	3.2466	1.0987	2.8033	2.1673	3.6086	2.4169	1.7708		3.8281	2.6761	3.0602	2.4607
H11	3.2501	3.7642	2.0238	3.4469	1.0879	2.1810	4.0302	3.5812	4.3042	3.8281		1.7708	2.4574	2.5787
H12	2.6358	3.2466	2.0682	2.8033	1.0987	2.1673	3.6086	2.4169	3.8281	2.6761	1.7708		3.0602	2.4607
H13	3.2398	2.7367	2.7367	2.1503	2.1503	1.0905	4.0297	3.8969	2.4574	3.0602	2.4574	3.0602		1.7673
H14	3.7497	3.3655	3.3655	2.1638	2.1638	1.0919	4.7769	3.9265	2.5787	2.4607	2.5787	2.4607	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	111.316	C1	O3	C5	111.316
O2	C1	O3	112.925	O2	C1	H7	107.259
O2	C1	H8	109.426	O2	C4	C6	110.421
O2	C4	H9	106.492	O2	C4	H10	109.359
O3	C1	H7	107.259	O3	C1	H8	109.426
O3	C5	C6	110.421	O3	C5	H11	106.492
O3	C5	H12	109.359	C4	C6	C5	109.050
C4	C6	H13	109.413	C4	C6	H14	110.398
C5	C6	H13	109.413	C5	C6	H14	110.398
C6	C4	H9	112.024	C6	C4	H10	110.265
C6	C5	H11	112.024	C6	C5	H12	110.265
H7	C1	H8	110.508	H9	C4	H10	108.166
H11	C5	H12	108.166	H13	C6	H14	108.149

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

using model chemistry: B3LYP/cc-pVQZ

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	0.279
2	O	-0.387
3	O	-0.387
4	C	0.078
5	C	0.078
6	C	-0.158
7	H	0.119
8	H	-0.036
9	H	0.105
10	H	0.019
11	H	0.105
12	H	0.019
13	H	0.091
14	H	0.076

	x	y	z	Total
	-0.689	1.929	0.000	2.048
CHELPG
AIM
ESP

	x	y	z
x	7.653	0.497	0.000
y	0.497	8.647	0.000
z	0.000	0.000	8.279

<r²>	139.767
(<r²>)^1/2	11.822

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

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