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	hartrees
Energy at 0K	-307.691144
Energy at 298.15K	-307.702418
Nuclear repulsion energy	264.810524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	3004	32.78
2	A'	3098	2990	31.24
3	A'	3089	2981	26.80
4	A'	3042	2936	18.33
5	A'	2961	2857	100.41
6	A'	2903	2801	74.70
7	A'	1512	1459	4.76
8	A'	1498	1445	0.12
9	A'	1468	1417	3.21
10	A'	1415	1366	20.71
11	A'	1320	1274	5.96
12	A'	1212	1170	63.55
13	A'	1181	1139	113.36
14	A'	1116	1077	19.80
15	A'	1009	974	32.70
16	A'	914	882	11.61
17	A'	847	817	10.18
18	A'	650	627	3.40
19	A'	492	475	0.43
20	A'	430	415	9.16
21	A'	263	254	1.56
22	A"	3092	2984	45.10
23	A"	2953	2850	20.11
24	A"	1496	1444	4.62
25	A"	1448	1397	13.37
26	A"	1386	1338	1.39
27	A"	1370	1322	0.32
28	A"	1333	1287	0.97
29	A"	1253	1209	29.42
30	A"	1230	1187	0.03
31	A"	1066	1029	46.27
32	A"	1027	991	77.18
33	A"	920	888	20.11
34	A"	893	862	0.39
35	A"	464	448	6.20
36	A"	260	250	1.50

Atom	x (Å)	y (Å)	z (Å)
C1	-0.617	-1.208	0.000
O2	0.016	-0.764	1.170
O3	0.016	-0.764	-1.170
C4	0.016	0.657	1.243
C5	0.016	0.657	-1.243
C6	0.681	1.254	0.000
H7	-0.561	-2.299	0.000
H8	-1.675	-0.877	0.000
H9	0.548	0.922	2.160
H10	-1.021	1.026	1.330
H11	0.548	0.922	-2.160
H12	-1.021	1.026	-1.330
H13	1.745	0.998	0.000
H14	0.589	2.346	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4030	1.4030	2.3291	2.3291	2.7838	1.0918	1.1088	3.2502	2.6314	3.2502	2.6314	3.2322	3.7539
O2	1.4030		2.3410	1.4223	2.8005	2.4258	2.0150	2.0600	2.0261	2.0744	3.7710	3.2452	2.7319	3.3722
O3	1.4030	2.3410		2.8005	1.4223	2.4258	2.0150	2.0600	3.7710	3.2452	2.0261	2.0744	2.7319	3.3722
C4	2.3291	1.4223	2.8005		2.4862	1.5311	3.2579	2.5998	1.0930	1.1043	3.4551	2.7989	2.1566	2.1746
C5	2.3291	2.8005	1.4223	2.4862		1.5311	3.2579	2.5998	3.4551	2.7989	1.0930	1.1043	2.1566	2.1746
C6	2.7838	2.4258	2.4258	1.5311	1.5311		3.7642	3.1772	2.1899	2.1719	2.1899	2.1719	1.0949	1.0959
H7	1.0918	2.0150	2.0150	3.2579	3.2579	3.7642		1.8057	4.0340	3.6101	4.0340	3.6101	4.0237	4.7857
H8	1.1088	2.0600	2.0600	2.5998	2.5998	3.1772	1.8057		3.5844	2.4123	3.5844	2.4123	3.9007	3.9396
H9	3.2502	2.0261	3.7710	1.0930	3.4551	2.1899	4.0340	3.5844		1.7779	4.3209	3.8284	2.4712	2.5880
H10	2.6314	2.0744	3.2452	1.1043	2.7989	2.1719	3.6101	2.4123	1.7779		3.8284	2.6605	3.0694	2.4711
H11	3.2502	3.7710	2.0261	3.4551	1.0930	2.1899	4.0340	3.5844	4.3209	3.8284		1.7779	2.4712	2.5880
H12	2.6314	3.2452	2.0744	2.7989	1.1043	2.1719	3.6101	2.4123	3.8284	2.6605	1.7779		3.0694	2.4711
H13	3.2322	2.7319	2.7319	2.1566	2.1566	1.0949	4.0237	3.9007	2.4712	3.0694	2.4712	3.0694		1.7761
H14	3.7539	3.3722	3.3722	2.1746	2.1746	1.0959	4.7857	3.9396	2.5880	2.4711	2.5880	2.4711	1.7761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	111.047	C1	O3	C5	111.047
O2	C1	O3	113.077	O2	C1	H7	107.079
O2	C1	H8	109.632	O2	C4	C6	110.395
O2	C4	H9	106.589	O2	C4	H10	109.740
O3	C1	H7	107.079	O3	C1	H8	109.632
O3	C5	C6	110.395	O3	C5	H11	106.589
O3	C5	H12	109.740	C4	C6	C5	108.567
C4	C6	H13	109.297	C4	C6	H14	110.661
C5	C6	H13	109.297	C5	C6	H14	110.661
C6	C4	H9	112.053	C6	C4	H10	109.950
C6	C5	H11	112.053	C6	C5	H12	109.950
H7	C1	H8	110.274	H9	C4	H10	108.024
H11	C5	H12	108.024	H13	C6	H14	108.336

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

using model chemistry: B3LYP/6-31G(2df,p)

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	0.022
2	O	-0.234
3	O	-0.234
4	C	-0.075
5	C	-0.075
6	C	-0.205
7	H	0.118
8	H	0.071
9	H	0.112
10	H	0.087
11	H	0.112
12	H	0.087
13	H	0.116
14	H	0.098

	x	y	z
x	6.742	0.493	0.000
y	0.493	7.769	0.000
z	0.000	0.000	7.291

<r²>	139.355
(<r²>)^1/2	11.805

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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