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	hartrees
Energy at 0K	-305.876765
Energy at 298.15K	-305.888376
Nuclear repulsion energy	266.756330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3302	3007	42.09
2	A'	3262	2971	44.09
3	A'	3233	2944	51.86
4	A'	3185	2900	28.01
5	A'	3142	2861	144.39
6	A'	3114	2835	54.77
7	A'	1641	1494	3.21
8	A'	1619	1474	0.61
9	A'	1582	1441	6.15
10	A'	1527	1390	24.72
11	A'	1419	1292	9.11
12	A'	1327	1208	178.95
13	A'	1292	1177	68.64
14	A'	1201	1094	17.28
15	A'	1088	991	41.41
16	A'	988	900	14.42
17	A'	912	830	13.35
18	A'	708	645	4.99
19	A'	530	482	0.49
20	A'	448	408	12.17
21	A'	272	247	2.38
22	A"	3259	2968	57.80
23	A"	3132	2852	21.49
24	A"	1614	1470	4.72
25	A"	1561	1421	19.53
26	A"	1506	1371	1.36
27	A"	1476	1344	1.94
28	A"	1438	1309	2.34
29	A"	1359	1238	48.33
30	A"	1325	1206	0.00
31	A"	1209	1100	92.82
32	A"	1118	1018	48.50
33	A"	992	903	14.94
34	A"	964	877	0.00
35	A"	496	452	8.15
36	A"	273	249	2.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.600	-1.218	0.000
O2	0.015	-0.753	1.153
O3	0.015	-0.753	-1.153
C4	0.015	0.653	1.240
C5	0.015	0.653	-1.240
C6	0.665	1.254	0.000
H7	-0.518	-2.299	0.000
H8	-1.657	-0.921	0.000
H9	0.555	0.912	2.146
H10	-1.015	1.013	1.342
H11	0.555	0.912	-2.146
H12	-1.015	1.013	-1.342
H13	1.730	1.019	0.000
H14	0.553	2.340	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3877	1.3877	2.3274	2.3274	2.7780	1.0836	1.0975	3.2373	2.6365	3.2373	2.6365	3.2302	3.7409
O2	1.3877		2.3066	1.4083	2.7752	2.4045	2.0011	2.0380	2.0123	2.0526	3.7349	3.2259	2.7218	3.3445
O3	1.3877	2.3066		2.7752	1.4083	2.4045	2.0011	2.0380	3.7349	3.2259	2.0123	2.0526	2.7218	3.3445
C4	2.3274	1.4083	2.7752		2.4792	1.5237	3.2455	2.6092	1.0866	1.0960	3.4382	2.8031	2.1473	2.1618
C5	2.3274	2.7752	1.4083	2.4792		1.5237	3.2455	2.6092	3.4382	2.8031	1.0866	1.0960	2.1473	2.1618
C6	2.7780	2.4045	2.4045	1.5237	1.5237		3.7450	3.1819	2.1759	2.1645	2.1759	2.1645	1.0901	1.0915
H7	1.0836	2.0011	2.0011	3.2455	3.2455	3.7450		1.7878	4.0084	3.6075	4.0084	3.6075	4.0071	4.7610
H8	1.0975	2.0380	2.0380	2.6092	2.6092	3.1819	1.7878		3.5859	2.4396	3.5859	2.4396	3.9026	3.9393
H9	3.2373	2.0123	3.7349	1.0866	3.4382	2.1759	4.0084	3.5859		1.7670	4.2920	3.8269	2.4487	2.5777
H10	2.6365	2.0526	3.2259	1.0960	2.8031	2.1645	3.6075	2.4396	1.7670		3.8269	2.6848	3.0556	2.4545
H11	3.2373	3.7349	2.0123	3.4382	1.0866	2.1759	4.0084	3.5859	4.2920	3.8269		1.7670	2.4487	2.5777
H12	2.6365	3.2259	2.0526	2.8031	1.0960	2.1645	3.6075	2.4396	3.8269	2.6848	1.7670		3.0556	2.4545
H13	3.2302	2.7218	2.7218	2.1473	2.1473	1.0901	4.0071	3.9026	2.4487	3.0556	2.4487	3.0556		1.7693
H14	3.7409	3.3445	3.3445	2.1618	2.1618	1.0915	4.7610	3.9393	2.5777	2.4545	2.5777	2.4545	1.7693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	112.695	C1	O3	C5	112.695
O2	C1	O3	112.422	O2	C1	H7	107.501
O2	C1	H8	109.629	O2	C4	C6	110.132
O2	C4	H9	106.815	O2	C4	H10	109.469
O3	C1	H7	107.501	O3	C1	H8	109.629
O3	C5	C6	110.132	O3	C5	H11	106.815
O3	C5	H12	109.469	C4	C6	C5	108.894
C4	C6	H13	109.355	C4	C6	H14	110.415
C5	C6	H13	109.355	C5	C6	H14	110.415
C6	C4	H9	111.850	C6	C4	H10	110.366
C6	C5	H11	111.850	C6	C5	H12	110.366
H7	C1	H8	110.107	H9	C4	H10	108.111
H11	C5	H12	108.111	H13	C6	H14	108.389

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

using model chemistry: HF/aug-cc-pVDZ

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	1.287
2	O	-0.872
3	O	-0.872
4	C	0.840
5	C	0.840
6	C	0.130
7	H	-0.350
8	H	-0.095
9	H	-0.252
10	H	-0.128
11	H	-0.252
12	H	-0.128
13	H	-0.125
14	H	-0.023

	x	y	z	Total
	-0.833	2.039	0.000	2.202
CHELPG
AIM
ESP

	x	y	z
x	7.120	0.426	0.000
y	0.426	8.052	0.000
z	0.000	0.000	7.729

<r²>	138.306
(<r²>)^1/2	11.760

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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