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	hartrees
Energy at 0K	-305.952797
Energy at 298.15K	-305.964424
Nuclear repulsion energy	267.719678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	2985	42.33
2	A'	3243	2952	42.00
3	A'	3214	2926	53.81
4	A'	3172	2888	25.11
5	A'	3123	2843	138.81
6	A'	3092	2815	58.96
7	A'	1660	1512	2.50
8	A'	1637	1491	0.69
9	A'	1598	1455	5.25
10	A'	1544	1405	24.44
11	A'	1432	1304	9.74
12	A'	1341	1221	181.48
13	A'	1303	1186	74.06
14	A'	1215	1106	20.49
15	A'	1097	999	42.39
16	A'	988	900	17.70
17	A'	911	829	10.82
18	A'	714	650	4.95
19	A'	533	486	0.50
20	A'	446	406	12.11
21	A'	271	247	2.31
22	A"	3239	2949	58.74
23	A"	3114	2835	18.98
24	A"	1634	1487	5.09
25	A"	1579	1437	18.81
26	A"	1516	1380	2.76
27	A"	1494	1361	1.26
28	A"	1452	1322	2.33
29	A"	1371	1248	49.31
30	A"	1336	1217	0.46
31	A"	1213	1104	99.03
32	A"	1120	1019	45.67
33	A"	1000	911	15.44
34	A"	968	881	0.03
35	A"	498	453	8.13
36	A"	273	249	2.44

Atom	x (Å)	y (Å)	z (Å)
C1	-0.596	-1.216	0.000
O2	0.015	-0.750	1.148
O3	0.015	-0.750	-1.148
C4	0.015	0.650	1.237
C5	0.015	0.650	-1.237
C6	0.662	1.253	0.000
H7	-0.513	-2.290	0.000
H8	-1.648	-0.925	0.000
H9	0.552	0.908	2.138
H10	-1.009	1.009	1.341
H11	0.552	0.908	-2.138
H12	-1.009	1.009	-1.341
H13	1.721	1.023	0.000
H14	0.550	2.332	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3818	1.3818	2.3208	2.3208	2.7718	1.0771	1.0920	3.2251	2.6306	3.2251	2.6306	3.2219	3.7292
O2	1.3818		2.2966	1.4021	2.7658	2.3979	1.9926	2.0285	2.0039	2.0436	3.7196	3.2152	2.7148	3.3321
O3	1.3818	2.2966		2.7658	1.4021	2.3979	1.9926	2.0285	3.7196	3.2152	2.0039	2.0436	2.7148	3.3321
C4	2.3208	1.4021	2.7658		2.4748	1.5215	3.2330	2.6030	1.0798	1.0898	3.4275	2.7977	2.1404	2.1562
C5	2.3208	2.7658	1.4021	2.4748		1.5215	3.2330	2.6030	3.4275	2.7977	1.0798	1.0898	2.1404	2.1562
C6	2.7718	2.3979	2.3979	1.5215	1.5215		3.7334	3.1754	2.1684	2.1569	2.1684	2.1569	1.0836	1.0846
H7	1.0771	1.9926	1.9926	3.2330	3.2330	3.7334		1.7759	3.9917	3.5954	3.9917	3.5954	3.9955	4.7432
H8	1.0920	2.0285	2.0285	2.6030	2.6030	3.1754	1.7759		3.5735	2.4384	3.5735	2.4384	3.8915	3.9297
H9	3.2251	2.0039	3.7196	1.0798	3.4275	2.1684	3.9917	3.5735		1.7550	4.2757	3.8145	2.4394	2.5688
H10	2.6306	2.0436	3.2152	1.0898	2.7977	2.1569	3.5954	2.4384	1.7550		3.8145	2.6827	3.0417	2.4460
H11	3.2251	3.7196	2.0039	3.4275	1.0798	2.1684	3.9917	3.5735	4.2757	3.8145		1.7550	2.4394	2.5688
H12	2.6306	3.2152	2.0436	2.7977	1.0898	2.1569	3.5954	2.4384	3.8145	2.6827	1.7550		3.0417	2.4460
H13	3.2219	2.7148	2.7148	2.1404	2.1404	1.0836	3.9955	3.8915	2.4394	3.0417	2.4394	3.0417		1.7566
H14	3.7292	3.3321	3.3321	2.1562	2.1562	1.0846	4.7432	3.9297	2.5688	2.4460	2.5688	2.4460	1.7566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	112.951	C1	O3	C5	112.951
O2	C1	O3	112.404	O2	C1	H7	107.618
O2	C1	H8	109.616	O2	C4	C6	110.142
O2	C4	H9	106.975	O2	C4	H10	109.554
O3	C1	H7	107.618	O3	C1	H8	109.616
O3	C5	C6	110.142	O3	C5	H11	106.975
O3	C5	H12	109.554	C4	C6	C5	108.837
C4	C6	H13	109.342	C4	C6	H14	110.538
C5	C6	H13	109.342	C5	C6	H14	110.538
C6	C4	H9	111.814	C6	C4	H10	110.282
C6	C5	H11	111.814	C6	C5	H12	110.282
H7	C1	H8	109.914	H9	C4	H10	107.984
H11	C5	H12	107.984	H13	C6	H14	108.225

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

using model chemistry: HF/aug-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	-0.252
2	O	-0.677
3	O	-0.677
4	C	-0.243
5	C	-0.243
6	C	-0.637
7	H	0.536
8	H	0.325
9	H	0.371
10	H	0.279
11	H	0.371
12	H	0.279
13	H	0.250
14	H	0.317

	x	y	z	Total
	-0.823	2.018	0.000	2.179
CHELPG
AIM
ESP

	x	y	z
x	7.060	0.411	0.000
y	0.411	7.956	0.000
z	0.000	0.000	7.661

<r²>	137.461
(<r²>)^1/2	11.724

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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