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	hartrees
Energy at 0K	-304.397762
Energy at 298.15K	-304.408962
Nuclear repulsion energy	262.883437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3078	3028	18.47
2	A'	3073	3023	9.08
3	A'	3059	3009	11.47
4	A'	3008	2959	8.78
5	A'	2888	2840	80.06
6	A'	2817	2770	80.91
7	A'	1476	1452	21.09
8	A'	1460	1436	1.66
9	A'	1445	1421	14.82
10	A'	1360	1338	6.61
11	A'	1288	1267	3.17
12	A'	1158	1139	4.67
13	A'	1129	1110	134.32
14	A'	1075	1057	5.30
15	A'	980	964	41.05
16	A'	905	890	3.69
17	A'	831	818	6.83
18	A'	611	601	7.25
19	A'	470	462	1.69
20	A'	441	434	11.02
21	A'	281	276	2.79
22	A"	3059	3009	24.11
23	A"	2879	2832	13.83
24	A"	1467	1443	9.79
25	A"	1400	1377	0.40
26	A"	1353	1331	2.67
27	A"	1342	1320	2.78
28	A"	1283	1262	0.03
29	A"	1238	1218	16.30
30	A"	1189	1169	5.35
31	A"	1052	1035	3.61
32	A"	996	980	100.67
33	A"	915	900	17.54
34	A"	879	864	6.09
35	A"	447	440	9.38
36	A"	267	263	1.58

Atom	x (Å)	y (Å)	z (Å)
C1	-0.643	-1.197	0.000
O2	0.015	-0.775	1.195
O3	0.015	-0.775	-1.195
C4	0.015	0.676	1.232
C5	0.015	0.676	-1.232
C6	0.722	1.222	0.000
H7	-0.634	-2.296	0.000
H8	-1.692	-0.799	0.000
H9	0.514	0.966	2.170
H10	-1.035	1.056	1.239
H11	0.514	0.966	-2.170
H12	-1.035	1.056	-1.239
H13	1.765	0.860	0.000
H14	0.716	2.327	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4282	1.4282	2.3357	2.3357	2.7776	1.0992	1.1213	3.2750	2.6005	3.2750	2.6005	3.1670	3.7769
O2	1.4282		2.3907	1.4509	2.8274	2.4325	2.0403	2.0835	2.0569	2.1111	3.8216	3.2218	2.6768	3.3976
O3	1.4282	2.3907		2.8274	1.4509	2.4325	2.0403	2.0835	3.8216	3.2218	2.0569	2.1111	2.6768	3.3976
C4	2.3357	1.4509	2.8274		2.4635	1.5219	3.2813	2.5694	1.1017	1.1170	3.4501	2.7113	2.1480	2.1764
C5	2.3357	2.8274	1.4509	2.4635		1.5219	3.2813	2.5694	3.4501	2.7113	1.1017	1.1170	2.1480	2.1764
C6	2.7776	2.4325	2.4325	1.5219	1.5219		3.7702	3.1479	2.1946	2.1567	2.1946	2.1567	1.1038	1.1052
H7	1.0992	2.0403	2.0403	3.2813	3.2813	3.7702		1.8333	4.0825	3.5959	4.0825	3.5959	3.9641	4.8161
H8	1.1213	2.0835	2.0835	2.5694	2.5694	3.1479	1.8333		3.5620	2.3247	3.5620	2.3247	3.8338	3.9454
H9	3.2750	2.0569	3.8216	1.1017	3.4501	2.1946	4.0825	3.5620		1.8099	4.3393	3.7453	2.5066	2.5691
H10	2.6005	2.1111	3.2218	1.1170	2.7113	2.1567	3.5959	2.3247	1.8099		3.7453	2.4776	3.0683	2.4935
H11	3.2750	3.8216	2.0569	3.4501	1.1017	2.1946	4.0825	3.5620	4.3393	3.7453		1.8099	2.5066	2.5691
H12	2.6005	3.2218	2.1111	2.7113	1.1170	2.1567	3.5959	2.3247	3.7453	2.4776	1.8099		3.0683	2.4935
H13	3.1670	2.6768	2.6768	2.1480	2.1480	1.1038	3.9641	3.8338	2.5066	3.0683	2.5066	3.0683		1.8037
H14	3.7769	3.3976	3.3976	2.1764	2.1764	1.1052	4.8161	3.9454	2.5691	2.4935	2.5691	2.4935	1.8037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	108.434	C1	O3	C5	108.434
O2	C1	O3	113.640	O2	C1	H7	106.936
O2	C1	H8	109.021	O2	C4	C6	109.799
O2	C4	H9	106.573	O2	C4	H10	109.914
O3	C1	H7	106.936	O3	C1	H8	109.021
O3	C5	C6	109.799	O3	C5	H11	106.573
O3	C5	H12	109.914	C4	C6	C5	108.060
C4	C6	H13	108.741	C4	C6	H14	110.883
C5	C6	H13	108.741	C5	C6	H14	110.883
C6	C4	H9	112.553	C6	C4	H10	108.651
C6	C5	H11	112.553	C6	C5	H12	108.651
H7	C1	H8	111.290	H9	C4	H10	109.325
H11	C5	H12	109.325	H13	C6	H14	109.474

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

using model chemistry: LSDA/3-21G

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	-0.020
2	O	-0.413
3	O	-0.413
4	C	-0.224
5	C	-0.224
6	C	-0.459
7	H	0.247
8	H	0.180
9	H	0.238
10	H	0.195
11	H	0.238
12	H	0.195
13	H	0.247
14	H	0.212

	x	y	z	Total
	-0.679	2.000	0.000	2.112
CHELPG
AIM
ESP

	x	y	z
x	6.179	0.489	0.000
y	0.489	7.315	0.000
z	0.000	0.000	6.630

<r²>	140.316
(<r²>)^1/2	11.845

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

using model chemistry: LSDA/3-21G

States and conformations

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