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	hartrees
Energy at 0K	-307.599630
Energy at 298.15K	-307.610799
HF Energy	-307.599630
Nuclear repulsion energy	263.809729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	3026	29.67
2	A'	3048	3001	32.14
3	A'	3034	2988	30.76
4	A'	2986	2940	26.25
5	A'	2908	2863	122.39
6	A'	2856	2812	89.29
7	A'	1477	1455	4.84
8	A'	1465	1443	0.40
9	A'	1440	1418	4.42
10	A'	1374	1353	11.65
11	A'	1289	1269	5.03
12	A'	1177	1159	28.12
13	A'	1132	1114	112.10
14	A'	1077	1061	48.95
15	A'	975	960	34.89
16	A'	887	873	14.00
17	A'	816	803	15.68
18	A'	633	624	2.75
19	A'	484	476	0.41
20	A'	426	419	9.39
21	A'	260	256	1.86
22	A"	3045	2998	46.21
23	A"	2900	2856	20.39
24	A"	1461	1439	4.14
25	A"	1397	1376	8.80
26	A"	1350	1329	1.63
27	A"	1339	1318	0.12
28	A"	1297	1277	1.63
29	A"	1221	1203	22.56
30	A"	1199	1181	0.30
31	A"	1016	1001	0.14
32	A"	965	951	122.07
33	A"	887	874	32.84
34	A"	864	851	14.83
35	A"	455	448	6.38
36	A"	255	251	1.71

Atom	x (Å)	y (Å)	z (Å)
C1	-0.622	-1.212	0.000
O2	0.018	-0.769	1.180
O3	0.018	-0.769	-1.180
C4	0.018	0.664	1.244
C5	0.018	0.664	-1.244
C6	0.681	1.254	0.000
H7	-0.573	-2.302	0.000
H8	-1.673	-0.862	0.000
H9	0.550	0.929	2.161
H10	-1.022	1.024	1.328
H11	0.550	0.929	-2.161
H12	-1.022	1.024	-1.328
H13	1.747	1.004	0.000
H14	0.584	2.347	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4135	1.4135	2.3402	2.3402	2.7895	1.0910	1.1085	3.2600	2.6318	3.2600	2.6318	3.2436	3.7579
O2	1.4135		2.3602	1.4346	2.8161	2.4347	2.0227	2.0644	2.0322	2.0789	3.7854	3.2541	2.7432	3.3800
O3	1.4135	2.3602		2.8161	1.4346	2.4347	2.0227	2.0644	3.7854	3.2541	2.0322	2.0789	2.7432	3.3800
C4	2.3402	1.4346	2.8161		2.4880	1.5282	3.2702	2.5953	1.0927	1.1043	3.4563	2.7975	2.1567	2.1681
C5	2.3402	2.8161	1.4346	2.4880		1.5282	3.2702	2.5953	3.4563	2.7975	1.0927	1.1043	2.1567	2.1681
C6	2.7895	2.4347	2.4347	1.5282	1.5282		3.7711	3.1654	2.1891	2.1718	2.1891	2.1718	1.0950	1.0968
H7	1.0910	2.0227	2.0227	3.2702	3.2702	3.7711		1.8128	4.0462	3.6099	4.0462	3.6099	4.0386	4.7909
H8	1.1085	2.0644	2.0644	2.5953	2.5953	3.1654	1.8128		3.5805	2.3967	3.5805	2.3967	3.8958	3.9231
H9	3.2600	2.0322	3.7854	1.0927	3.4563	2.1891	4.0462	3.5805		1.7821	4.3216	3.8277	2.4712	2.5847
H10	2.6318	2.0789	3.2541	1.1043	2.7975	2.1718	3.6099	2.3967	1.7821		3.8277	2.6554	3.0710	2.4682
H11	3.2600	3.7854	2.0322	3.4563	1.0927	2.1891	4.0462	3.5805	4.3216	3.8277		1.7821	2.4712	2.5847
H12	2.6318	3.2541	2.0789	2.7975	1.1043	2.1718	3.6099	2.3967	3.8277	2.6554	1.7821		3.0710	2.4682
H13	3.2436	2.7432	2.7432	2.1567	2.1567	1.0950	4.0386	3.8958	2.4712	3.0710	2.4712	3.0710		1.7765
H14	3.7579	3.3800	3.3800	2.1681	2.1681	1.0968	4.7909	3.9231	2.5847	2.4682	2.5847	2.4682	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	110.502	C1	O3	C5	110.502
O2	C1	O3	113.202	O2	C1	H7	107.024
O2	C1	H8	109.283	O2	C4	C6	110.476
O2	C4	H9	106.253	O2	C4	H10	109.241
O3	C1	H7	107.024	O3	C1	H8	109.283
O3	C5	C6	110.476	O3	C5	H11	106.253
O3	C5	H12	109.241	C4	C6	C5	108.977
C4	C6	H13	109.496	C4	C6	H14	110.282
C5	C6	H13	109.496	C5	C6	H14	110.282
C6	C4	H9	112.210	C6	C4	H10	110.129
C6	C5	H11	112.210	C6	C5	H12	110.129
H7	C1	H8	111.006	H9	C4	H10	108.413
H11	C5	H12	108.413	H13	C6	H14	108.295

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

using model chemistry: B97D3/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	0.047
2	O	-0.554
3	O	-0.554
4	C	0.092
5	C	0.092
6	C	-0.218
7	H	0.223
8	H	0.174
9	H	0.114
10	H	0.156
11	H	0.114
12	H	0.156
13	H	0.068
14	H	0.088

	x	y	z	Total
	-0.641	1.906	0.000	2.011
CHELPG
AIM
ESP

	x	y	z
x	8.228	0.461	0.000
y	0.461	9.262	0.000
z	0.000	0.000	8.898

<r²>	140.609
(<r²>)^1/2	11.858

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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