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	hartrees
Energy at 0K	-305.660316
Energy at 298.15K	-305.671551
HF Energy	-305.660316
Nuclear repulsion energy	261.672326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3064	25.15
2	A'	3161	3045	18.36
3	A'	3151	3035	13.12
4	A'	3095	2981	12.97
5	A'	3012	2902	87.17
6	A'	2967	2858	73.68
7	A'	1555	1498	13.49
8	A'	1540	1484	0.02
9	A'	1514	1458	8.62
10	A'	1416	1364	10.70
11	A'	1334	1285	3.16
12	A'	1199	1155	8.47
13	A'	1151	1109	122.97
14	A'	1103	1063	19.33
15	A'	996	960	43.30
16	A'	907	874	3.61
17	A'	837	807	8.23
18	A'	625	602	7.21
19	A'	481	463	1.33
20	A'	422	407	14.06
21	A'	270	260	2.71
22	A"	3152	3036	31.19
23	A"	3004	2894	18.15
24	A"	1540	1483	4.25
25	A"	1457	1403	2.63
26	A"	1408	1356	1.89
27	A"	1395	1344	3.58
28	A"	1331	1283	0.00
29	A"	1281	1234	15.91
30	A"	1234	1188	6.82
31	A"	1067	1027	7.31
32	A"	1022	984	91.22
33	A"	938	903	16.78
34	A"	885	853	10.23
35	A"	453	436	9.93
36	A"	253	244	2.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.614	-1.243	0.000
O2	0.014	-0.771	1.184
O3	0.014	-0.771	-1.184
C4	0.014	0.668	1.249
C5	0.014	0.668	-1.249
C6	0.682	1.273	0.000
H7	-0.542	-2.330	0.000
H8	-1.679	-0.932	0.000
H9	0.555	0.951	2.156
H10	-1.013	1.069	1.323
H11	0.555	0.951	-2.156
H12	-1.013	1.069	-1.323
H13	1.741	0.998	0.000
H14	0.588	2.364	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4208	1.4208	2.3685	2.3685	2.8304	1.0889	1.1102	3.2905	2.6936	3.2905	2.6936	3.2510	3.8021
O2	1.4208		2.3675	1.4409	2.8270	2.4547	2.0349	2.0725	2.0498	2.1121	3.7960	3.2746	2.7410	3.3997
O3	1.4208	2.3675		2.8270	1.4409	2.4547	2.0349	2.0725	3.7960	3.2746	2.0498	2.1121	2.7410	3.3997
C4	2.3685	1.4409	2.8270		2.4986	1.5404	3.2955	2.6439	1.0928	1.1054	3.4594	2.7984	2.1567	2.1828
C5	2.3685	2.8270	1.4409	2.4986		1.5404	3.2955	2.6439	3.4594	2.7984	1.0928	1.1054	2.1567	2.1828
C6	2.8304	2.4547	2.4547	1.5404	1.5404		3.8052	3.2311	2.1835	2.1603	2.1835	2.1603	1.0936	1.0951
H7	1.0889	2.0349	2.0349	3.2955	3.2955	3.8052		1.8021	4.0760	3.6775	4.0760	3.6775	4.0359	4.8279
H8	1.1102	2.0725	2.0725	2.6439	2.6439	3.2311	1.8021		3.6312	2.4893	3.6312	2.4893	3.9274	4.0005
H9	3.2905	2.0498	3.7960	1.0928	3.4594	2.1835	4.0760	3.6312		1.7803	4.3117	3.8176	2.4609	2.5781
H10	2.6936	2.1121	3.2746	1.1054	2.7984	2.1603	3.6775	2.4893	1.7803		3.8176	2.6451	3.0563	2.4476
H11	3.2905	3.7960	2.0498	3.4594	1.0928	2.1835	4.0760	3.6312	4.3117	3.8176		1.7803	2.4609	2.5781
H12	2.6936	3.2746	2.1121	2.7984	1.1054	2.1603	3.6775	2.4893	3.8176	2.6451	1.7803		3.0563	2.4476
H13	3.2510	2.7410	2.7410	2.1567	2.1567	1.0936	4.0359	3.9274	2.4609	3.0563	2.4609	3.0563		1.7873
H14	3.8021	3.3997	3.3997	2.1828	2.1828	1.0951	4.8279	4.0005	2.5781	2.4476	2.5781	2.4476	1.7873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	111.717	C1	O3	C5	111.717
O2	C1	O3	112.855	O2	C1	H7	107.619
O2	C1	H8	109.327	O2	C4	C6	110.799
O2	C4	H9	107.197	O2	C4	H10	111.410
O3	C1	H7	107.619	O3	C1	H8	109.327
O3	C5	C6	110.799	O3	C5	H11	107.197
O3	C5	H12	111.410	C4	C6	C5	108.395
C4	C6	H13	108.746	C4	C6	H14	110.703
C5	C6	H13	108.746	C5	C6	H14	110.703
C6	C4	H9	110.895	C6	C4	H10	108.352
C6	C5	H11	110.895	C6	C5	H12	108.352
H7	C1	H8	110.052	H9	C4	H10	108.170
H11	C5	H12	108.170	H13	C6	H14	109.497

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

using model chemistry: HSEh1PBE/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	0.057
2	O	-0.489
3	O	-0.489
4	C	-0.188
5	C	-0.188
6	C	-0.481
7	H	0.247
8	H	0.186
9	H	0.240
10	H	0.200
11	H	0.240
12	H	0.200
13	H	0.251
14	H	0.215

	x	y	z	Total
	-0.856	2.159	0.000	2.323
CHELPG
AIM
ESP

	x	y	z
x	5.930	0.465	0.000
y	0.465	7.075	0.000
z	0.000	0.000	6.421

<r²>	141.702
(<r²>)^1/2	11.904

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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