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	hartrees
Energy at 0K	-307.556149
Energy at 298.15K	-307.567240
Nuclear repulsion energy	261.456227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3037	3042	33.82
2	A'	3014	3019	32.34
3	A'	3001	3006	29.36
4	A'	2953	2957	25.54
5	A'	2865	2870	124.26
6	A'	2803	2807	91.92
7	A'	1435	1437	4.12
8	A'	1421	1423	0.15
9	A'	1398	1400	4.06
10	A'	1354	1356	22.53
11	A'	1264	1266	5.50
12	A'	1156	1158	25.06
13	A'	1110	1112	112.64
14	A'	1060	1062	38.65
15	A'	958	960	35.40
16	A'	875	876	10.25
17	A'	807	808	16.05
18	A'	623	624	2.86
19	A'	478	479	0.33
20	A'	421	422	9.53
21	A'	259	260	1.28
22	A"	3010	3015	49.06
23	A"	2856	2861	23.26
24	A"	1422	1424	4.43
25	A"	1381	1383	14.98
26	A"	1331	1333	0.09
27	A"	1315	1317	0.45
28	A"	1273	1275	0.46
29	A"	1203	1204	20.81
30	A"	1176	1178	0.76
31	A"	1004	1006	0.06
32	A"	954	956	115.34
33	A"	877	879	27.87
34	A"	852	854	9.75
35	A"	449	450	5.58
36	A"	254	254	1.43

Atom	x (Å)	y (Å)	z (Å)
C1	-0.629	-1.218	0.000
O2	0.018	-0.776	1.190
O3	0.018	-0.776	-1.190
C4	0.018	0.668	1.255
C5	0.018	0.668	-1.255
C6	0.688	1.264	0.000
H7	-0.576	-2.322	0.000
H8	-1.699	-0.872	0.000
H9	0.559	0.934	2.183
H10	-1.033	1.042	1.344
H11	0.559	0.934	-2.183
H12	-1.033	1.042	-1.344
H13	1.765	0.998	0.000
H14	0.602	2.372	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4252	1.4252	2.3555	2.3555	2.8094	1.1052	1.1240	3.2876	2.6605	3.2876	2.6605	3.2620	3.7947
O2	1.4252		2.3808	1.4450	2.8394	2.4548	2.0397	2.0911	2.0498	2.1058	3.8207	3.2916	2.7595	3.4154
O3	1.4252	2.3808		2.8394	1.4450	2.4548	2.0397	2.0911	3.8207	3.2916	2.0498	2.1058	2.7595	3.4154
C4	2.3555	1.4450	2.8394		2.5092	1.5421	3.2961	2.6250	1.1072	1.1196	3.4903	2.8283	2.1762	2.1951
C5	2.3555	2.8394	1.4450	2.5092		1.5421	3.2961	2.6250	3.4903	2.8283	1.1072	1.1196	2.1762	2.1951
C6	2.8094	2.4548	2.4548	1.5421	1.5421		3.8019	3.2025	2.2118	2.1952	2.2118	2.1952	1.1096	1.1113
H7	1.1052	2.0397	2.0397	3.2961	3.2961	3.8019		1.8336	4.0811	3.6513	4.0811	3.6513	4.0621	4.8391
H8	1.1240	2.0911	2.0911	2.6250	2.6250	3.2025	1.8336		3.6226	2.4316	3.6226	2.4316	3.9360	3.9765
H9	3.2876	2.0498	3.8207	1.1072	3.4903	2.2118	4.0811	3.6226		1.8030	4.3665	3.8716	2.4952	2.6145
H10	2.6605	2.1058	3.2916	1.1196	2.8283	2.1952	3.6513	2.4316	1.8030		3.8716	2.6883	3.1050	2.4997
H11	3.2876	3.8207	2.0498	3.4903	1.1072	2.2118	4.0811	3.6226	4.3665	3.8716		1.8030	2.4952	2.6145
H12	2.6605	3.2916	2.1058	2.8283	1.1196	2.1952	3.6513	2.4316	3.8716	2.6883	1.8030		3.1050	2.4997
H13	3.2620	2.7595	2.7595	2.1762	2.1762	1.1096	4.0621	3.9360	2.4952	3.1050	2.4952	3.1050		1.8004
H14	3.7947	3.4154	3.4154	2.1951	2.1951	1.1113	4.8391	3.9765	2.6145	2.4997	2.6145	2.4997	1.8004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	110.301	C1	O3	C5	110.301
O2	C1	O3	113.289	O2	C1	H7	106.744
O2	C1	H8	109.663	O2	C4	C6	110.483
O2	C4	H9	106.110	O2	C4	H10	109.736
O3	C1	H7	106.744	O3	C1	H8	109.663
O3	C5	C6	110.483	O3	C5	H11	106.110
O3	C5	H12	109.736	C4	C6	C5	108.890
C4	C6	H13	109.213	C4	C6	H14	110.590
C5	C6	H13	109.213	C5	C6	H14	110.590
C6	C4	H9	112.162	C6	C4	H10	110.106
C6	C5	H11	112.162	C6	C5	H12	110.106
H7	C1	H8	110.669	H9	C4	H10	108.134
H11	C5	H12	108.134	H13	C6	H14	108.320

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

using model chemistry: BLYP/cc-pVDZ

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	0.282
2	O	-0.276
3	O	-0.276
4	C	0.146
5	C	0.146
6	C	0.020
7	H	0.008
8	H	-0.025
9	H	0.002
10	H	-0.013
11	H	0.002
12	H	-0.013
13	H	0.008
14	H	-0.011

	x	y	z	Total
	-0.531	1.634	0.000	1.718
CHELPG
AIM
ESP

	x	y	z
x	7.135	0.558	0.000
y	0.558	8.242	0.000
z	0.000	0.000	7.661

<r²>	142.584
(<r²>)^1/2	11.941

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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