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	hartrees
Energy at 0K	-305.948590
Energy at 298.15K	-305.960220
Nuclear repulsion energy	267.785260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	2982	46.22
2	A'	3241	2950	43.24
3	A'	3213	2924	55.36
4	A'	3171	2886	25.71
5	A'	3121	2841	143.89
6	A'	3090	2812	60.24
7	A'	1661	1512	2.73
8	A'	1638	1491	0.68
9	A'	1598	1454	5.30
10	A'	1545	1406	26.55
11	A'	1433	1304	9.85
12	A'	1342	1222	185.76
13	A'	1304	1187	73.24
14	A'	1216	1106	19.59
15	A'	1099	1000	42.96
16	A'	990	901	17.76
17	A'	912	830	10.51
18	A'	715	651	5.07
19	A'	534	486	0.47
20	A'	447	407	12.45
21	A'	271	247	2.13
22	A"	3238	2947	63.41
23	A"	3112	2832	20.82
24	A"	1635	1488	4.90
25	A"	1582	1440	19.59
26	A"	1516	1380	2.62
27	A"	1494	1360	0.83
28	A"	1454	1323	2.10
29	A"	1372	1249	50.25
30	A"	1337	1216	0.54
31	A"	1216	1107	99.10
32	A"	1121	1020	44.30
33	A"	1002	912	14.16
34	A"	969	882	0.01
35	A"	499	454	8.12
36	A"	273	249	2.39

Atom	x (Å)	y (Å)	z (Å)
C1	-0.596	-1.215	0.000
O2	0.014	-0.749	1.148
O3	0.014	-0.749	-1.148
C4	0.014	0.649	1.237
C5	0.014	0.649	-1.237
C6	0.663	1.252	0.000
H7	-0.514	-2.289	0.000
H8	-1.649	-0.924	0.000
H9	0.551	0.909	2.138
H10	-1.009	1.010	1.340
H11	0.551	0.909	-2.138
H12	-1.009	1.010	-1.340
H13	1.721	1.017	0.000
H14	0.555	2.332	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3814	1.3814	2.3191	2.3191	2.7702	1.0772	1.0922	3.2241	2.6293	3.2241	2.6293	3.2177	3.7289
O2	1.3814		2.2965	1.4015	2.7650	2.3972	1.9920	2.0288	2.0039	2.0441	3.7195	3.2143	2.7115	3.3323
O3	1.3814	2.2965		2.7650	1.4015	2.3972	1.9920	2.0288	3.7195	3.2143	2.0039	2.0441	2.7115	3.3323
C4	2.3191	1.4015	2.7650		2.4739	1.5214	3.2316	2.6022	1.0799	1.0900	3.4268	2.7959	2.1398	2.1571
C5	2.3191	2.7650	1.4015	2.4739		1.5214	3.2316	2.6022	3.4268	2.7959	1.0799	1.0900	2.1398	2.1571
C6	2.7702	2.3972	2.3972	1.5214	1.5214		3.7319	3.1753	2.1682	2.1567	2.1682	2.1567	1.0837	1.0847
H7	1.0772	1.9920	1.9920	3.2316	3.2316	3.7319		1.7754	3.9910	3.5944	3.9910	3.5944	3.9909	4.7428
H8	1.0922	2.0288	2.0288	2.6022	2.6022	3.1753	1.7754		3.5729	2.4376	3.5729	2.4376	3.8892	3.9316
H9	3.2241	2.0039	3.7195	1.0799	3.4268	2.1682	3.9910	3.5729		1.7549	4.2755	3.8127	2.4397	2.5681
H10	2.6293	2.0441	3.2143	1.0900	2.7959	2.1567	3.5944	2.4376	1.7549		3.8127	2.6796	3.0414	2.4477
H11	3.2241	3.7195	2.0039	3.4268	1.0799	2.1682	3.9910	3.5729	4.2755	3.8127		1.7549	2.4397	2.5681
H12	2.6293	3.2143	2.0441	2.7959	1.0900	2.1567	3.5944	2.4376	3.8127	2.6796	1.7549		3.0414	2.4477
H13	3.2177	2.7115	2.7115	2.1398	2.1398	1.0837	3.9909	3.8892	2.4397	3.0414	2.4397	3.0414		1.7570
H14	3.7289	3.3323	3.3323	2.1571	2.1571	1.0847	4.7428	3.9316	2.5681	2.4477	2.5681	2.4477	1.7570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	112.885	C1	O3	C5	112.885
O2	C1	O3	112.446	O2	C1	H7	107.589
O2	C1	H8	109.655	O2	C4	C6	110.127
O2	C4	H9	107.003	O2	C4	H10	109.620
O3	C1	H7	107.589	O3	C1	H8	109.655
O3	C5	C6	110.127	O3	C5	H11	107.003
O3	C5	H12	109.620	C4	C6	C5	108.783
C4	C6	H13	109.289	C4	C6	H14	110.608
C5	C6	H13	109.289	C5	C6	H14	110.608
C6	C4	H9	111.794	C6	C4	H10	110.259
C6	C5	H11	111.794	C6	C5	H12	110.259
H7	C1	H8	109.844	H9	C4	H10	107.949
H11	C5	H12	107.949	H13	C6	H14	108.242

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

using model chemistry: HF/cc-pVTZ

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	0.192
2	O	-0.361
3	O	-0.361
4	C	0.010
5	C	0.010
6	C	-0.182
7	H	0.111
8	H	0.033
9	H	0.110
10	H	0.067
11	H	0.110
12	H	0.067
13	H	0.097
14	H	0.096

	x	y	z	Total
	-0.785	1.955	0.000	2.107
CHELPG
AIM
ESP

	x	y	z
x	6.751	0.431	0.000
y	0.431	7.605	0.000
z	0.000	0.000	7.263

<r²>	137.308
(<r²>)^1/2	11.718

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

using model chemistry: HF/cc-pVTZ

States and conformations

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