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	hartrees
Energy at 0K	-303.640595
Energy at 298.15K	-303.651504
Nuclear repulsion energy	258.058993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3485	3084	0.79
2	A'	3423	3030	4.74
3	A'	3392	3001	2.13
4	A'	3366	2979	0.30
5	A'	3278	2901	20.63
6	A'	3188	2822	34.53
7	A'	1655	1464	1.06
8	A'	1642	1453	2.34
9	A'	1612	1426	1.98
10	A'	1513	1339	23.72
11	A'	1392	1232	3.96
12	A'	1257	1113	5.65
13	A'	1214	1074	38.65
14	A'	1144	1013	1.08
15	A'	1017	900	16.25
16	A'	963	852	2.56
17	A'	897	794	0.60
18	A'	637	564	3.10
19	A'	490	434	1.81
20	A'	430	380	8.08
21	A'	245	217	1.11
22	A"	3421	3028	0.52
23	A"	3276	2899	9.93
24	A"	1645	1456	0.00
25	A"	1523	1348	13.37
26	A"	1491	1319	0.34
27	A"	1433	1268	9.07
28	A"	1388	1228	0.28
29	A"	1317	1166	13.84
30	A"	1274	1128	0.14
31	A"	1174	1039	25.57
32	A"	1100	973	22.32
33	A"	970	859	7.50
34	A"	965	854	6.51
35	A"	487	431	3.26
36	A"	267	237	1.73

Atom	x (Å)	y (Å)	z (Å)
C1	-0.675	-1.183	0.000
O2	0.026	-0.804	1.229
O3	0.026	-0.804	-1.229
C4	0.026	0.666	1.266
C5	0.026	0.666	-1.266
C6	0.708	1.269	0.000
H7	-0.718	-2.295	0.000
H8	-1.720	-0.767	0.000
H9	0.576	0.954	2.183
H10	-1.013	1.060	1.345
H11	0.576	0.954	-2.183
H12	-1.013	1.060	-1.345
H13	1.779	1.012	0.000
H14	0.611	2.367	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4648	1.4648	2.3483	2.3483	2.8156	1.1125	1.1242	3.3013	2.6373	3.3013	2.6373	3.2928	3.7762
O2	1.4648		2.4576	1.4706	2.8953	2.5042	2.0704	2.1351	2.0744	2.1371	3.8771	3.3433	2.8071	3.4505
O3	1.4648	2.4576		2.8953	1.4706	2.5042	2.0704	2.1351	3.8771	3.3433	2.0744	2.1371	2.8071	3.4505
C4	2.3483	1.4706	2.8953		2.5312	1.5590	3.3051	2.5891	1.1075	1.1142	3.5038	2.8372	2.1897	2.1992
C5	2.3483	2.8953	1.4706	2.5312		1.5590	3.3051	2.5891	3.5038	2.8372	1.1075	1.1142	2.1897	2.1992
C6	2.8156	2.5042	2.5042	1.5590	1.5590		3.8384	3.1687	2.2093	2.1948	2.2093	2.1948	1.1012	1.1024
H7	1.1125	2.0704	2.0704	3.3051	3.3051	3.8384		1.8272	4.1224	3.6266	4.1224	3.6266	4.1434	4.8476
H8	1.1242	2.1351	2.1351	2.5891	2.5891	3.1687	1.8272		3.6051	2.3761	3.6051	2.3761	3.9251	3.9059
H9	3.3013	2.0744	3.8771	1.1075	3.5038	2.2093	4.1224	3.6051		1.7997	4.3655	3.8706	2.4931	2.6003
H10	2.6373	2.1371	3.3433	1.1142	2.8372	2.1948	3.6266	2.3761	1.7997		3.8706	2.6898	3.1000	2.4813
H11	3.3013	3.8771	2.0744	3.5038	1.1075	2.2093	4.1224	3.6051	4.3655	3.8706		1.7997	2.4931	2.6003
H12	2.6373	3.3433	2.1371	2.8372	1.1142	2.1948	3.6266	2.3761	3.8706	2.6898	1.7997		3.1000	2.4813
H13	3.2928	2.8071	2.8071	2.1897	2.1897	1.1012	4.1434	3.9251	2.4931	3.1000	2.4931	3.1000		1.7890
H14	3.7762	3.4505	3.4505	2.1992	2.1992	1.1024	4.8476	3.9059	2.6003	2.4813	2.6003	2.4813	1.7890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	106.259	C1	O3	C5	106.259
O2	C1	O3	114.038	O2	C1	H7	106.086
O2	C1	H8	110.415	O2	C4	C6	111.469
O2	C4	H9	106.293	O2	C4	H10	110.794
O3	C1	H7	106.086	O3	C1	H8	110.415
O3	C5	C6	111.469	O3	C5	H11	106.293
O3	C5	H12	110.794	C4	C6	C5	108.544
C4	C6	H13	109.600	C4	C6	H14	110.269
C5	C6	H13	109.600	C5	C6	H14	110.269
C6	C4	H9	110.760	C6	C4	H10	109.247
C6	C5	H11	110.760	C6	C5	H12	109.247
H7	C1	H8	109.552	H9	C4	H10	108.204
H11	C5	H12	108.204	H13	C6	H14	108.551

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

using model chemistry: B3PW91/STO-3G

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	0.023
2	O	-0.189
3	O	-0.189
4	C	-0.059
5	C	-0.059
6	C	-0.157
7	H	0.091
8	H	0.064
9	H	0.086
10	H	0.068
11	H	0.086
12	H	0.068
13	H	0.086
14	H	0.082

	x	y	z	Total
	-0.768	1.653	0.000	1.823
CHELPG
AIM
ESP

	x	y	z
x	3.383	0.441	0.000
y	0.441	4.536	0.000
z	0.000	0.000	4.065

<r²>	143.527
(<r²>)^1/2	11.980

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

using model chemistry: B3PW91/STO-3G

States and conformations

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