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	hartrees
Energy at 0K	-305.858634
Energy at 298.15K	-305.869583
Nuclear repulsion energy	257.511801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3069	3049	30.26
2	A'	3051	3031	28.36
3	A'	3039	3019	15.18
4	A'	2985	2966	22.49
5	A'	2905	2886	105.50
6	A'	2850	2832	82.54
7	A'	1514	1504	8.11
8	A'	1496	1486	1.08
9	A'	1484	1475	5.00
10	A'	1367	1358	16.19
11	A'	1285	1276	3.21
12	A'	1152	1145	4.50
13	A'	1079	1072	39.85
14	A'	1035	1028	71.39
15	A'	938	932	44.66
16	A'	844	839	3.19
17	A'	780	775	10.45
18	A'	594	590	4.50
19	A'	463	460	0.83
20	A'	404	401	11.94
21	A'	258	256	2.03
22	A"	3042	3022	40.53
23	A"	2895	2876	21.40
24	A"	1502	1492	1.21
25	A"	1404	1395	4.67
26	A"	1365	1356	0.16
27	A"	1344	1335	4.36
28	A"	1276	1268	0.18
29	A"	1230	1222	9.73
30	A"	1181	1173	4.95
31	A"	991	984	1.37
32	A"	913	907	30.48
33	A"	886	881	75.46
34	A"	813	807	19.92
35	A"	434	432	8.23
36	A"	239	237	1.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.655	-1.234	0.000
O2	0.015	-0.793	1.226
O3	0.015	-0.793	-1.226
C4	0.015	0.696	1.263
C5	0.015	0.696	-1.263
C6	0.720	1.260	0.000
H7	-0.599	-2.329	0.000
H8	-1.709	-0.879	0.000
H9	0.546	0.967	2.186
H10	-1.026	1.080	1.311
H11	0.546	0.967	-2.186
H12	-1.026	1.080	-1.311
H13	1.768	0.924	0.000
H14	0.687	2.363	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4653	1.4653	2.4022	2.4022	2.8480	1.0962	1.1131	3.3266	2.6851	3.3266	2.6851	3.2451	3.8395
O2	1.4653		2.4526	1.4895	2.9007	2.4930	2.0594	2.1177	2.0735	2.1440	3.8761	3.3205	2.7435	3.4520
O3	1.4653	2.4526		2.9007	1.4895	2.4930	2.0594	2.1177	3.8761	3.3205	2.0735	2.1440	2.7435	3.4520
C4	2.4022	1.4895	2.9007		2.5261	1.5525	3.3354	2.6552	1.0991	1.1105	3.5006	2.8027	2.1730	2.1968
C5	2.4022	2.9007	1.4895	2.5261		1.5525	3.3354	2.6552	3.5006	2.8027	1.0991	1.1105	2.1730	2.1968
C6	2.8480	2.4930	2.4930	1.5525	1.5525		3.8239	3.2369	2.2128	2.1909	2.2128	2.1909	1.1008	1.1038
H7	1.0962	2.0594	2.0594	3.3354	3.3354	3.8239		1.8262	4.1175	3.6767	4.1175	3.6767	4.0237	4.8654
H8	1.1131	2.1177	2.1177	2.6552	2.6552	3.2369	1.8262		3.6435	2.4536	3.6435	2.4536	3.9175	4.0316
H9	3.3266	2.0735	3.8761	1.0991	3.5006	2.2128	4.1175	3.6435		1.8036	4.3728	3.8361	2.5050	2.5983
H10	2.6851	2.1440	3.3205	1.1105	2.8027	2.1909	3.6767	2.4536	1.8036		3.8361	2.6213	3.0906	2.5101
H11	3.3266	3.8761	2.0735	3.5006	1.0991	2.2128	4.1175	3.6435	4.3728	3.8361		1.8036	2.5050	2.5983
H12	2.6851	3.3205	2.1440	2.8027	1.1105	2.1909	3.6767	2.4536	3.8361	2.6213	1.8036		3.0906	2.5101
H13	3.2451	2.7435	2.7435	2.1730	2.1730	1.1008	4.0237	3.9175	2.5050	3.0906	2.5050	3.0906		1.8002
H14	3.8395	3.4520	3.4520	2.1968	2.1968	1.1038	4.8654	4.0316	2.5983	2.5101	2.5983	2.5101	1.8002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	108.774	C1	O3	C5	108.774
O2	C1	O3	113.631	O2	C1	H7	106.132
O2	C1	H8	109.686	O2	C4	C6	110.057
O2	C4	H9	105.459	O2	C4	H10	110.249
O3	C1	H7	106.132	O3	C1	H8	109.686
O3	C5	C6	110.057	O3	C5	H11	105.459
O3	C5	H12	110.249	C4	C6	C5	108.888
C4	C6	H13	108.772	C4	C6	H14	110.443
C5	C6	H13	108.772	C5	C6	H14	110.443
C6	C4	H9	111.995	C6	C4	H10	109.594
C6	C5	H11	111.995	C6	C5	H12	109.594
H7	C1	H8	111.508	H9	C4	H10	109.420
H11	C5	H12	109.420	H13	C6	H14	109.485

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

using model chemistry: BLYP/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	0.058
2	O	-0.424
3	O	-0.424
4	C	-0.143
5	C	-0.143
6	C	-0.383
7	H	0.205
8	H	0.154
9	H	0.197
10	H	0.164
11	H	0.197
12	H	0.164
13	H	0.205
14	H	0.172

	x	y	z	Total
	-0.748	1.986	0.000	2.122
CHELPG
AIM
ESP

<r²>	145.712
(<r²>)^1/2	12.071

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

using model chemistry: BLYP/3-21G*

States and conformations

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