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	hartrees
Energy at 0K	-307.535027
Energy at 298.15K	-307.546358
HF Energy	-307.160770
Nuclear repulsion energy	265.368798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3027	27.85
2	A'	3127	3000	26.73
3	A'	3112	2985	25.99
4	A'	3062	2938	20.69
5	A'	2993	2872	103.23
6	A'	2948	2828	76.43
7	A'	1528	1466	5.26
8	A'	1515	1453	0.35
9	A'	1482	1421	4.84
10	A'	1419	1361	13.71
11	A'	1329	1275	5.72
12	A'	1220	1170	53.55
13	A'	1186	1138	120.00
14	A'	1118	1073	25.49
15	A'	1012	970	35.62
16	A'	922	884	12.38
17	A'	849	815	12.67
18	A'	653	627	4.03
19	A'	494	474	0.53
20	A'	436	418	10.07
21	A'	267	256	1.79
22	A"	3124	2997	40.28
23	A"	2987	2865	17.83
24	A"	1511	1449	3.97
25	A"	1448	1389	9.36
26	A"	1394	1338	1.67
27	A"	1381	1325	0.01
28	A"	1342	1287	1.66
29	A"	1263	1212	29.18
30	A"	1238	1188	0.06
31	A"	1074	1031	37.13
32	A"	1032	990	91.11
33	A"	922	885	24.33
34	A"	900	864	2.94
35	A"	464	445	6.91
36	A"	263	253	1.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.620	-1.205	0.000
O2	0.017	-0.763	1.170
O3	0.017	-0.763	-1.170
C4	0.017	0.659	1.237
C5	0.017	0.659	-1.237
C6	0.683	1.246	0.000
H7	-0.574	-2.289	0.000
H8	-1.665	-0.859	0.000
H9	0.544	0.925	2.149
H10	-1.017	1.022	1.317
H11	0.544	0.925	-2.149
H12	-1.017	1.022	-1.317
H13	1.740	0.981	0.000
H14	0.599	2.333	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4034	1.4034	2.3260	2.3260	2.7754	1.0847	1.1014	3.2420	2.6173	3.2420	2.6173	3.2173	3.7421
O2	1.4034		2.3407	1.4241	2.7963	2.4187	2.0111	2.0514	2.0217	2.0678	3.7616	3.2313	2.7177	3.3612
O3	1.4034	2.3407		2.7963	1.4241	2.4187	2.0111	2.0514	3.7616	3.2313	2.0217	2.0678	2.7177	3.3612
C4	2.3260	1.4241	2.7963		2.4742	1.5228	3.2509	2.5816	1.0868	1.0979	3.4377	2.7790	2.1462	2.1614
C5	2.3260	2.7963	1.4241	2.4742		1.5228	3.2509	2.5816	3.4377	2.7790	1.0868	1.0979	2.1462	2.1614
C6	2.7754	2.4187	2.4187	1.5228	1.5228		3.7511	3.1537	2.1777	2.1621	2.1777	2.1621	1.0896	1.0910
H7	1.0847	2.0111	2.0111	3.2509	3.2509	3.7511		1.7989	4.0245	3.5902	4.0245	3.5902	4.0061	4.7682
H8	1.1014	2.0514	2.0514	2.5816	2.5816	3.1537	1.7989		3.5614	2.3859	3.5614	2.3859	3.8714	3.9136
H9	3.2420	2.0217	3.7616	1.0868	3.4377	2.1777	4.0245	3.5614		1.7713	4.2989	3.8028	2.4608	2.5703
H10	2.6173	2.0678	3.2313	1.0979	2.7790	2.1621	3.5902	2.3859	1.7713		3.8028	2.6342	3.0558	2.4625
H11	3.2420	3.7616	2.0217	3.4377	1.0868	2.1777	4.0245	3.5614	4.2989	3.8028		1.7713	2.4608	2.5703
H12	2.6173	3.2313	2.0678	2.7790	1.0979	2.1621	3.5902	2.3859	3.8028	2.6342	1.7713		3.0558	2.4625
H13	3.2173	2.7177	2.7177	2.1462	2.1462	1.0896	4.0061	3.8714	2.4608	3.0558	2.4608	3.0558		1.7695
H14	3.7421	3.3612	3.3612	2.1614	2.1614	1.0910	4.7682	3.9136	2.5703	2.4625	2.5703	2.4625	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	110.694	C1	O3	C5	110.694
O2	C1	O3	113.006	O2	C1	H7	107.163
O2	C1	H8	109.369	O2	C4	C6	110.278
O2	C4	H9	106.479	O2	C4	H10	109.467
O3	C1	H7	107.163	O3	C1	H8	109.369
O3	C5	C6	110.278	O3	C5	H11	106.479
O3	C5	H12	109.467	C4	C6	C5	108.663
C4	C6	H13	109.358	C4	C6	H14	110.481
C5	C6	H13	109.358	C5	C6	H14	110.481
C6	C4	H9	112.051	C6	C4	H10	110.126
C6	C5	H11	112.051	C6	C5	H12	110.126
H7	C1	H8	110.741	H9	C4	H10	108.340
H11	C5	H12	108.340	H13	C6	H14	108.483

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

using model chemistry: B2PLYP/cc-pVTZ

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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Number	Element	Mulliken
1	C	0.166
2	O	-0.332
3	O	-0.332
4	C	-0.004
5	C	-0.004
6	C	-0.172
7	H	0.106
8	H	0.035
9	H	0.107
10	H	0.067
11	H	0.107
12	H	0.067
13	H	0.096
14	H	0.094

	x	y	z
x	7.282	0.508	0.000
y	0.508	8.263	0.000
z	0.000	0.000	7.870

<r²>	139.066
(<r²>)^1/2	11.793

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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