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	hartrees
Energy at 0K	-57.850461
Energy at 298.15K	-57.861925
Nuclear repulsion energy	146.787770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3349	3056	33.83
2	A'	3290	3002	44.74
3	A'	3243	2959	54.05
4	A'	3178	2900	40.18
5	A'	3148	2872	177.23
6	A'	3130	2856	37.00
7	A'	1655	1510	5.79
8	A'	1637	1494	0.04
9	A'	1615	1474	6.27
10	A'	1529	1395	29.18
11	A'	1413	1289	5.53
12	A'	1302	1189	57.01
13	A'	1275	1164	168.92
14	A'	1190	1086	27.70
15	A'	1067	974	55.95
16	A'	969	884	7.93
17	A'	886	808	19.21
18	A'	688	627	9.65
19	A'	513	468	1.09
20	A'	403	368	18.36
21	A'	258	235	5.45
22	A"	3285	2998	54.20
23	A"	3137	2863	25.00
24	A"	1639	1495	3.85
25	A"	1553	1417	16.45
26	A"	1513	1380	0.60
27	A"	1494	1363	0.56
28	A"	1420	1296	1.71
29	A"	1358	1239	35.13
30	A"	1326	1210	4.74
31	A"	1183	1079	64.48
32	A"	1115	1018	76.79
33	A"	987	900	15.04
34	A"	939	857	18.01
35	A"	474	433	12.98
36	A"	247	225	3.80

Atom	x (Å)	y (Å)	z (Å)
C1	-0.601	-1.278	0.000
O2	0.010	-0.759	1.179
O3	0.010	-0.759	-1.179
C4	0.010	0.686	1.255
C5	0.010	0.686	-1.255
C6	0.676	1.273	0.000
H7	-0.449	-2.343	0.000
H8	-1.664	-1.030	0.000
H9	0.546	0.937	2.158
H10	-1.018	1.038	1.350
H11	0.546	0.937	-2.158
H12	-1.018	1.038	-1.350
H13	1.729	1.014	0.000
H14	0.594	2.357	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4252	1.4252	2.4102	2.4102	2.8532	1.0751	1.0915	3.2987	2.7135	3.2987	2.7135	3.2684	3.8265
O2	1.4252		2.3570	1.4479	2.8310	2.4421	2.0265	2.0648	2.0312	2.0780	3.7814	3.2683	2.7366	3.3826
O3	1.4252	2.3570		2.8310	1.4479	2.4421	2.0265	2.0648	3.7814	3.2683	2.0312	2.0780	2.7366	3.3826
C4	2.4102	1.4479	2.8310		2.5109	1.5376	3.3110	2.7063	1.0796	1.0908	3.4646	2.8230	2.1539	2.1697
C5	2.4102	2.8310	1.4479	2.5109		1.5376	3.3110	2.7063	3.4646	2.8230	1.0796	1.0908	2.1539	2.1697
C6	2.8532	2.4421	2.4421	1.5376	1.5376		3.7869	3.2834	2.1880	2.1792	2.1880	2.1792	1.0844	1.0872
H7	1.0751	2.0265	2.0265	3.3110	3.3110	3.7869		1.7881	4.0504	3.6847	4.0504	3.6847	4.0014	4.8141
H8	1.0915	2.0648	2.0648	2.7063	2.7063	3.2834	1.7881		3.6623	2.5530	3.6623	2.5530	3.9610	4.0705
H9	3.2987	2.0312	3.7814	1.0796	3.4646	2.1880	4.0504	3.6623		1.7637	4.3164	3.8425	2.4623	2.5838
H10	2.7135	2.0780	3.2683	1.0908	2.8230	2.1792	3.6847	2.5530	1.7637		3.8425	2.7000	3.0613	2.4818
H11	3.2987	3.7814	2.0312	3.4646	1.0796	2.1880	4.0504	3.6623	4.3164	3.8425		1.7637	2.4623	2.5838
H12	2.7135	3.2683	2.0780	2.8230	1.0908	2.1792	3.6847	2.5530	3.8425	2.7000	1.7637		3.0613	2.4818
H13	3.2684	2.7366	2.7366	2.1539	2.1539	1.0844	4.0014	3.9610	2.4623	3.0613	2.4623	3.0613		1.7592
H14	3.8265	3.3826	3.3826	2.1697	2.1697	1.0872	4.8141	4.0705	2.5838	2.4818	2.5838	2.4818	1.7592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	114.049	C1	O3	C5	114.049
O2	C1	O3	111.567	O2	C1	H7	107.463
O2	C1	H8	109.546	O2	C4	C6	109.731
O2	C4	H9	106.041	O2	C4	H10	109.069
O3	C1	H7	107.463	O3	C1	H8	109.546
O3	C5	C6	109.731	O3	C5	H11	106.041
O3	C5	H12	109.069	C4	C6	C5	109.465
C4	C6	H13	109.242	C4	C6	H14	110.328
C5	C6	H13	109.242	C5	C6	H14	110.328
C6	C4	H9	112.262	C6	C4	H10	110.870
C6	C5	H11	112.262	C6	C5	H12	110.870
H7	C1	H8	111.235	H9	C4	H10	108.714
H11	C5	H12	108.714	H13	C6	H14	108.208

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

using model chemistry: HF/CEP-121G

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	0.056
2	O	-0.417
3	O	-0.417
4	C	-0.067
5	C	-0.067
6	C	-0.274
7	H	0.177
8	H	0.128
9	H	0.168
10	H	0.123
11	H	0.168
12	H	0.123
13	H	0.158
14	H	0.141

	x	y	z	Total
	-1.193	2.779	0.000	3.024
CHELPG
AIM
ESP

	x	y	z
x	6.355	0.372	0.000
y	0.372	7.339	0.000
z	0.000	0.000	6.681

<r²>	118.531
(<r²>)^1/2	10.887

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

using model chemistry: HF/CEP-121G

States and conformations

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