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	hartrees
Energy at 0K	-304.140521
Energy at 298.15K	-304.151982
Nuclear repulsion energy	263.125299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3342	3027	37.09
2	A'	3302	2990	25.09
3	A'	3282	2973	22.20
4	A'	3231	2926	16.41
5	A'	3184	2884	122.15
6	A'	3165	2866	45.60
7	A'	1697	1537	8.69
8	A'	1677	1519	2.24
9	A'	1630	1477	4.67
10	A'	1536	1391	21.47
11	A'	1432	1297	3.22
12	A'	1301	1178	40.59
13	A'	1267	1147	160.28
14	A'	1195	1082	23.84
15	A'	1076	975	55.13
16	A'	946	857	8.15
17	A'	879	796	8.95
18	A'	681	617	9.84
19	A'	518	469	1.58
20	A'	415	375	19.64
21	A'	267	242	4.46
22	A"	3298	2987	41.15
23	A"	3175	2876	20.85
24	A"	1672	1514	1.16
25	A"	1584	1434	9.39
26	A"	1516	1373	5.01
27	A"	1515	1372	0.76
28	A"	1438	1303	0.57
29	A"	1379	1249	26.61
30	A"	1343	1216	8.03
31	A"	1169	1059	81.40
32	A"	1098	994	29.23
33	A"	1005	911	18.10
34	A"	940	851	7.78
35	A"	476	431	13.43
36	A"	249	225	3.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.606	-1.259	0.000
O2	0.007	-0.759	1.179
O3	0.007	-0.759	-1.179
C4	0.007	0.684	1.247
C5	0.007	0.684	-1.247
C6	0.694	1.256	0.000
H7	-0.476	-2.325	0.000
H8	-1.660	-0.998	0.000
H9	0.530	0.945	2.153
H10	-1.015	1.049	1.308
H11	0.530	0.945	-2.153
H12	-1.015	1.049	-1.308
H13	1.731	0.948	0.000
H14	0.641	2.338	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4204	1.4204	2.3896	2.3896	2.8312	1.0734	1.0866	3.2845	2.6850	3.2845	2.6850	3.2142	3.8073
O2	1.4204		2.3588	1.4448	2.8234	2.4333	2.0193	2.0565	2.0313	2.0812	3.7793	3.2407	2.6969	3.3738
O3	1.4204	2.3588		2.8234	1.4448	2.4333	2.0193	2.0565	3.7793	3.2407	2.0313	2.0812	2.6969	3.3738
C4	2.3896	1.4448	2.8234		2.4945	1.5342	3.2933	2.6769	1.0780	1.0872	3.4502	2.7763	2.1438	2.1660
C5	2.3896	2.8234	1.4448	2.4945		1.5342	3.2933	2.6769	3.4502	2.7763	1.0780	1.0872	2.1438	2.1660
C6	2.8312	2.4333	2.4333	1.5342	1.5342		3.7671	3.2590	2.1814	2.1619	2.1814	2.1619	1.0818	1.0833
H7	1.0734	2.0193	2.0193	3.2933	3.2933	3.7671		1.7790	4.0428	3.6590	4.0428	3.6590	3.9472	4.7948
H8	1.0866	2.0565	2.0565	2.6769	2.6769	3.2590	1.7790		3.6346	2.5136	3.6346	2.5136	3.9096	4.0526
H9	3.2845	2.0313	3.7793	1.0780	3.4502	2.1814	4.0428	3.6346		1.7642	4.3060	3.7918	2.4651	2.5664
H10	2.6850	2.0812	3.2407	1.0872	2.7763	2.1619	3.6590	2.5136	1.7642		3.7918	2.6162	3.0432	2.4727
H11	3.2845	3.7793	2.0313	3.4502	1.0780	2.1814	4.0428	3.6346	4.3060	3.7918		1.7642	2.4651	2.5664
H12	2.6850	3.2407	2.0812	2.7763	1.0872	2.1619	3.6590	2.5136	3.7918	2.6162	1.7642		3.0432	2.4727
H13	3.2142	2.6969	2.6969	2.1438	2.1438	1.0818	3.9472	3.9096	2.4651	3.0432	2.4651	3.0432		1.7663
H14	3.8073	3.3738	3.3738	2.1660	2.1660	1.0833	4.7948	4.0526	2.5664	2.4727	2.5664	2.4727	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	113.020	C1	O3	C5	113.020
O2	C1	O3	112.267	O2	C1	H7	107.318
O2	C1	H8	109.512	O2	C4	C6	109.505
O2	C4	H9	106.345	O2	C4	H10	109.759
O3	C1	H7	107.318	O3	C1	H8	109.512
O3	C5	C6	109.505	O3	C5	H11	106.345
O3	C5	H12	109.759	C4	C6	C5	108.779
C4	C6	H13	108.836	C4	C6	H14	110.507
C5	C6	H13	108.836	C5	C6	H14	110.507
C6	C4	H9	112.068	C6	C4	H10	109.951
C6	C5	H11	112.068	C6	C5	H12	109.951
H7	C1	H8	110.887	H9	C4	H10	109.138
H11	C5	H12	109.138	H13	C6	H14	109.335

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

using model chemistry: HF/3-21G

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	0.251
2	O	-0.658
3	O	-0.658
4	C	-0.082
5	C	-0.082
6	C	-0.494
7	H	0.239
8	H	0.175
9	H	0.235
10	H	0.190
11	H	0.235
12	H	0.190
13	H	0.248
14	H	0.210

	x	y	z	Total
	-1.052	2.425	0.000	2.643
CHELPG
AIM
ESP

	x	y	z
x	5.639	0.383	0.000
y	0.383	6.665	0.000
z	0.000	0.000	6.024

<r²>	141.323
(<r²>)^1/2	11.888

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

using model chemistry: HF/3-21G

States and conformations

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