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	hartrees
Energy at 0K	-307.319378
Energy at 298.15K	-307.330712
HF Energy	-307.319378
Nuclear repulsion energy	265.965599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3017	34.13
2	A'	3149	2992	28.35
3	A'	3140	2984	22.09
4	A'	3086	2933	17.07
5	A'	3004	2855	104.43
6	A'	2953	2806	77.77
7	A'	1539	1462	5.78
8	A'	1523	1448	0.38
9	A'	1493	1418	6.03
10	A'	1433	1362	24.15
11	A'	1339	1272	5.83
12	A'	1236	1174	152.17
13	A'	1209	1149	47.32
14	A'	1133	1077	8.71
15	A'	1032	981	39.53
16	A'	940	893	10.45
17	A'	870	827	9.13
18	A'	657	624	5.30
19	A'	493	468	0.63
20	A'	441	419	10.16
21	A'	270	257	1.96
22	A"	3145	2988	43.52
23	A"	2996	2847	20.05
24	A"	1522	1446	6.34
25	A"	1467	1394	16.67
26	A"	1408	1338	1.02
27	A"	1385	1316	0.20
28	A"	1354	1287	1.55
29	A"	1277	1214	35.14
30	A"	1247	1185	0.14
31	A"	1122	1066	73.48
32	A"	1060	1007	58.56
33	A"	946	899	16.78
34	A"	912	866	0.43
35	A"	467	444	7.14
36	A"	269	255	1.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.617	-1.196	0.000
O2	0.016	-0.761	1.167
O3	0.016	-0.761	-1.167
C4	0.016	0.653	1.235
C5	0.016	0.653	-1.235
C6	0.685	1.242	0.000
H7	-0.575	-2.286	0.000
H8	-1.671	-0.851	0.000
H9	0.541	0.921	2.156
H10	-1.023	1.021	1.313
H11	0.541	0.921	-2.156
H12	-1.023	1.021	-1.313
H13	1.746	0.970	0.000
H14	0.610	2.336	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3971	1.3971	2.3122	2.3122	2.7639	1.0912	1.1088	3.2362	2.6085	3.2362	2.6085	3.2055	3.7390
O2	1.3971		2.3338	1.4158	2.7876	2.4127	2.0095	2.0532	2.0210	2.0680	3.7615	3.2257	2.7111	3.3624
O3	1.3971	2.3338		2.7876	1.4158	2.4127	2.0095	2.0532	3.7615	3.2257	2.0210	2.0680	2.7111	3.3624
C4	2.3122	1.4158	2.7876		2.4708	1.5233	3.2430	2.5758	1.0934	1.1049	3.4425	2.7765	2.1496	2.1704
C5	2.3122	2.7876	1.4158	2.4708		1.5233	3.2430	2.5758	3.4425	2.7765	1.0934	1.1049	2.1496	2.1704
C6	2.7639	2.4127	2.4127	1.5233	1.5233		3.7467	3.1515	2.1848	2.1658	2.1848	2.1658	1.0957	1.0968
H7	1.0912	2.0095	2.0095	3.2430	3.2430	3.7467		1.8058	4.0230	3.5866	4.0230	3.5866	3.9988	4.7719
H8	1.1088	2.0532	2.0532	2.5758	2.5758	3.1515	1.8058		3.5613	2.3767	3.5613	2.3767	3.8720	3.9190
H9	3.2362	2.0210	3.7615	1.0934	3.4425	2.1848	4.0230	3.5613		1.7795	4.3126	3.8068	2.4709	2.5800
H10	2.6085	2.0680	3.2257	1.1049	2.7765	2.1658	3.5866	2.3767	1.7795		3.8068	2.6261	3.0653	2.4735
H11	3.2362	3.7615	2.0210	3.4425	1.0934	2.1848	4.0230	3.5613	4.3126	3.8068		1.7795	2.4709	2.5800
H12	2.6085	3.2257	2.0680	2.7765	1.1049	2.1658	3.5866	2.3767	3.8068	2.6261	1.7795		3.0653	2.4735
H13	3.2055	2.7111	2.7111	2.1496	2.1496	1.0957	3.9988	3.8720	2.4709	3.0653	2.4709	3.0653		1.7778
H14	3.7390	3.3624	3.3624	2.1704	2.1704	1.0968	4.7719	3.9190	2.5800	2.4735	2.5800	2.4735	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	110.572	C1	O3	C5	110.572
O2	C1	O3	113.287	O2	C1	H7	107.082
O2	C1	H8	109.503	O2	C4	C6	110.291
O2	C4	H9	106.593	O2	C4	H10	109.634
O3	C1	H7	107.082	O3	C1	H8	109.503
O3	C5	C6	110.291	O3	C5	H11	106.593
O3	C5	H12	109.634	C4	C6	C5	108.380
C4	C6	H13	109.231	C4	C6	H14	110.808
C5	C6	H13	109.231	C5	C6	H14	110.808
C6	C4	H9	112.174	C6	C4	H10	109.962
C6	C5	H11	112.174	C6	C5	H12	109.962
H7	C1	H8	110.324	H9	C4	H10	108.095
H11	C5	H12	108.095	H13	C6	H14	108.356

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

using model chemistry: PBE1PBE/6-31G*

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	0.126
2	O	-0.459
3	O	-0.459
4	C	-0.100
5	C	-0.100
6	C	-0.356
7	H	0.186
8	H	0.132
9	H	0.186
10	H	0.149
11	H	0.186
12	H	0.149
13	H	0.192
14	H	0.170

	x	y	z	Total
	-0.652	1.881	0.000	1.991
CHELPG
AIM
ESP

	x	y	z
x	6.439	0.434	0.000
y	0.434	7.354	0.000
z	0.000	0.000	6.863

<r²>	138.155
(<r²>)^1/2	11.754

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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