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	hartrees
Energy at 0K	-307.593686
Energy at 298.15K	-307.605062
HF Energy	-307.593686
Nuclear repulsion energy	265.344283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3031	26.77
2	A'	3152	3002	26.43
3	A'	3135	2987	27.19
4	A'	3079	2933	21.38
5	A'	3000	2858	114.57
6	A'	2947	2808	86.26
7	A'	1528	1456	5.53
8	A'	1508	1437	0.85
9	A'	1486	1416	7.08
10	A'	1418	1351	18.14
11	A'	1325	1262	6.97
12	A'	1233	1175	170.45
13	A'	1204	1147	39.32
14	A'	1125	1071	8.60
15	A'	1026	977	39.35
16	A'	931	887	12.97
17	A'	861	820	10.98
18	A'	666	634	4.89
19	A'	500	476	0.79
20	A'	442	421	10.87
21	A'	270	257	2.49
22	A"	3149	3000	39.78
23	A"	2994	2852	20.85
24	A"	1513	1441	6.42
25	A"	1443	1374	16.40
26	A"	1394	1328	2.35
27	A"	1373	1308	0.49
28	A"	1337	1274	2.21
29	A"	1263	1204	37.59
30	A"	1235	1177	0.14
31	A"	1117	1064	74.92
32	A"	1051	1001	65.42
33	A"	937	892	25.21
34	A"	912	869	0.28
35	A"	471	449	7.69
36	A"	268	255	2.59

Atom	x (Å)	y (Å)	z (Å)
C1	-0.607	-1.218	0.000
O2	0.015	-0.759	1.163
O3	0.015	-0.759	-1.163
C4	0.015	0.652	1.240
C5	0.015	0.652	-1.240
C6	0.676	1.260	0.000
H7	-0.536	-2.305	0.000
H8	-1.669	-0.899	0.000
H9	0.554	0.923	2.150
H10	-1.018	1.032	1.333
H11	0.554	0.923	-2.150
H12	-1.018	1.032	-1.333
H13	1.739	1.004	0.000
H14	0.573	2.350	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3962	1.3962	2.3282	2.3282	2.7899	1.0897	1.1087	3.2486	2.6466	3.2486	2.6466	3.2309	3.7578
O2	1.3962		2.3255	1.4130	2.7862	2.4213	2.0117	2.0511	2.0231	2.0738	3.7542	3.2403	2.7259	3.3655
O3	1.3962	2.3255		2.7862	1.4130	2.4213	2.0117	2.0511	3.7542	3.2403	2.0231	2.0738	2.7259	3.3655
C4	2.3282	1.4130	2.7862		2.4797	1.5308	3.2537	2.6038	1.0922	1.1041	3.4433	2.7980	2.1527	2.1751
C5	2.3282	2.7862	1.4130	2.4797		1.5308	3.2537	2.6038	3.4433	2.7980	1.0922	1.1041	2.1527	2.1751
C6	2.7899	2.4213	2.4213	1.5308	1.5308		3.7652	3.1875	2.1799	2.1673	2.1799	2.1673	1.0937	1.0949
H7	1.0897	2.0117	2.0117	3.2537	3.2537	3.7652		1.8055	4.0287	3.6252	4.0287	3.6252	4.0154	4.7853
H8	1.1087	2.0511	2.0511	2.6038	2.6038	3.1875	1.8055		3.5897	2.4349	3.5897	2.4349	3.9034	3.9478
H9	3.2486	2.0231	3.7542	1.0922	3.4433	2.1799	4.0287	3.5897		1.7752	4.3004	3.8229	2.4565	2.5808
H10	2.6466	2.0738	3.2403	1.1041	2.7980	2.1673	3.6252	2.4349	1.7752		3.8229	2.6655	3.0624	2.4589
H11	3.2486	3.7542	2.0231	3.4433	1.0922	2.1799	4.0287	3.5897	4.3004	3.8229		1.7752	2.4565	2.5808
H12	2.6466	3.2403	2.0738	2.7980	1.1041	2.1673	3.6252	2.4349	3.8229	2.6655	1.7752		3.0624	2.4589
H13	3.2309	2.7259	2.7259	2.1527	2.1527	1.0937	4.0154	3.9034	2.4565	3.0624	2.4565	3.0624		1.7808
H14	3.7578	3.3655	3.3655	2.1751	2.1751	1.0949	4.7853	3.9478	2.5808	2.4589	2.5808	2.4589	1.7808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	111.945	C1	O3	C5	111.945
O2	C1	O3	112.772	O2	C1	H7	107.403
O2	C1	H8	109.401	O2	C4	C6	110.613
O2	C4	H9	107.022	O2	C4	H10	110.346
O3	C1	H7	107.403	O3	C1	H8	109.401
O3	C5	C6	110.613	O3	C5	H11	107.022
O3	C5	H12	110.346	C4	C6	C5	108.181
C4	C6	H13	109.082	C4	C6	H14	110.774
C5	C6	H13	109.082	C5	C6	H14	110.774
C6	C4	H9	111.321	C6	C4	H10	109.620
C6	C5	H11	111.321	C6	C5	H12	109.620
H7	C1	H8	110.425	H9	C4	H10	107.857
H11	C5	H12	107.857	H13	C6	H14	108.914

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

using model chemistry: wB97X-D/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	0.113
2	O	-0.361
3	O	-0.361
4	C	-0.165
5	C	-0.165
6	C	-0.253
7	H	0.154
8	H	0.110
9	H	0.159
10	H	0.136
11	H	0.159
12	H	0.136
13	H	0.179
14	H	0.157

	x	y	z	Total
	-0.794	2.159	0.000	2.301
CHELPG
AIM
ESP

	x	y	z
x	7.364	0.365	0.000
y	0.365	8.126	0.000
z	0.000	0.000	7.789

<r²>	139.240
(<r²>)^1/2	11.800

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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