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	hartrees
Energy at 0K	-305.953136
Energy at 298.15K	-305.964738
HF Energy	-305.953136
Nuclear repulsion energy	267.726407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	2966	42.21
2	A'	3243	2933	41.75
3	A'	3213	2907	53.94
4	A'	3172	2869	24.97
5	A'	3122	2824	141.41
6	A'	3093	2798	56.94
7	A'	1660	1502	2.53
8	A'	1638	1482	0.67
9	A'	1598	1446	5.24
10	A'	1544	1397	24.58
11	A'	1433	1296	9.82
12	A'	1341	1213	182.93
13	A'	1303	1178	73.15
14	A'	1215	1099	20.27
15	A'	1097	993	42.54
16	A'	988	894	17.61
17	A'	911	824	10.62
18	A'	714	646	4.94
19	A'	534	483	0.50
20	A'	447	404	12.12
21	A'	271	245	2.32
22	A"	3239	2930	58.96
23	A"	3113	2816	18.85
24	A"	1634	1478	5.11
25	A"	1579	1428	18.85
26	A"	1516	1371	2.76
27	A"	1495	1352	1.19
28	A"	1452	1314	2.39
29	A"	1371	1241	49.10
30	A"	1336	1209	0.56
31	A"	1213	1097	98.36
32	A"	1119	1012	46.24
33	A"	1001	905	15.57
34	A"	968	876	0.03
35	A"	498	450	8.11
36	A"	273	247	2.44

Atom	x (Å)	y (Å)	z (Å)
C1	-0.596	-1.217	0.000
O2	0.015	-0.749	1.148
O3	0.015	-0.749	-1.148
C4	0.015	0.650	1.237
C5	0.015	0.650	-1.237
C6	0.663	1.254	0.000
H7	-0.513	-2.291	0.000
H8	-1.648	-0.924	0.000
H9	0.551	0.908	2.138
H10	-1.009	1.008	1.341
H11	0.551	0.908	-2.138
H12	-1.009	1.008	-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		1.3819	1.3819	2.3209	2.3209	2.7723	1.0771	1.0918	3.2251	2.6303	3.2251	2.6303	3.2228	3.7295
O2	1.3819		2.2967	1.4017	2.7655	2.3979	1.9932	2.0281	2.0036	2.0431	3.7195	3.2143	2.7154	3.3319
O3	1.3819	2.2967		2.7655	1.4017	2.3979	1.9932	2.0281	3.7195	3.2143	2.0036	2.0431	2.7154	3.3319
C4	2.3209	1.4017	2.7655		2.4745	1.5217	3.2333	2.6023	1.0798	1.0899	3.4273	2.7968	2.1410	2.1562
C5	2.3209	2.7655	1.4017	2.4745		1.5217	3.2333	2.6023	3.4273	2.7968	1.0798	1.0899	2.1410	2.1562
C6	2.7723	2.3979	2.3979	1.5217	1.5217		3.7341	3.1752	2.1686	2.1571	2.1686	2.1571	1.0837	1.0846
H7	1.0771	1.9932	1.9932	3.2333	3.2333	3.7341		1.7759	3.9920	3.5952	3.9920	3.5952	3.9967	4.7436
H8	1.0918	2.0281	2.0281	2.6023	2.6023	3.1752	1.7759		3.5727	2.4372	3.5727	2.4372	3.8917	3.9292
H9	3.2251	2.0036	3.7195	1.0798	3.4273	2.1686	3.9920	3.5727		1.7551	4.2760	3.8138	2.4402	2.5688
H10	2.6303	2.0431	3.2143	1.0899	2.7968	2.1571	3.5952	2.4372	1.7551		3.8138	2.6812	3.0423	2.4461
H11	3.2251	3.7195	2.0036	3.4273	1.0798	2.1686	3.9920	3.5727	4.2760	3.8138		1.7551	2.4402	2.5688
H12	2.6303	3.2143	2.0431	2.7968	1.0899	2.1571	3.5952	2.4372	3.8138	2.6812	1.7551		3.0423	2.4461
H13	3.2228	2.7154	2.7154	2.1410	2.1410	1.0837	3.9967	3.8917	2.4402	3.0423	2.4402	3.0423		1.7567
H14	3.7295	3.3319	3.3319	2.1562	2.1562	1.0846	4.7436	3.9292	2.5688	2.4461	2.5688	2.4461	1.7567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	112.970	C1	O3	C5	112.970
O2	C1	O3	112.394	O2	C1	H7	107.657
O2	C1	H8	109.577	O2	C4	C6	110.152
O2	C4	H9	106.976	O2	C4	H10	109.535
O3	C1	H7	107.657	O3	C1	H8	109.577
O3	C5	C6	110.152	O3	C5	H11	106.976
O3	C5	H12	109.535	C4	C6	C5	108.795
C4	C6	H13	109.373	C4	C6	H14	110.528
C5	C6	H13	109.373	C5	C6	H14	110.528
C6	C4	H9	111.819	C6	C4	H10	110.284
C6	C5	H11	111.819	C6	C5	H12	110.284
H7	C1	H8	109.928	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/daug-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	-0.743
2	O	-0.951
3	O	-0.951
4	C	-0.571
5	C	-0.571
6	C	-0.535
7	H	0.793
8	H	0.700
9	H	0.466
10	H	0.557
11	H	0.466
12	H	0.557
13	H	0.333
14	H	0.450

	x	y	z	Total
	-0.822	2.013	0.000	2.174
CHELPG
AIM
ESP

	x	y	z
x	7.066	0.411	0.000
y	0.411	7.958	0.000
z	0.000	0.000	7.664

<r²>	137.454
(<r²>)^1/2	11.724

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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