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	hartrees
Energy at 0K	-305.869804
Energy at 298.15K	-305.880981
Nuclear repulsion energy	261.091584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3037	26.61
2	A'	3146	3018	20.75
3	A'	3135	3008	13.87
4	A'	3080	2955	14.65
5	A'	2999	2878	90.96
6	A'	2952	2832	77.31
7	A'	1551	1488	12.97
8	A'	1536	1474	0.01
9	A'	1511	1450	8.00
10	A'	1409	1352	10.83
11	A'	1327	1273	3.36
12	A'	1192	1143	7.80
13	A'	1139	1093	112.70
14	A'	1096	1051	25.84
15	A'	988	948	42.99
16	A'	897	861	3.89
17	A'	829	795	8.41
18	A'	620	595	6.94
19	A'	477	458	1.27
20	A'	417	400	13.67
21	A'	267	256	2.67
22	A"	3137	3009	33.22
23	A"	2991	2870	19.48
24	A"	1536	1474	3.64
25	A"	1451	1392	2.93
26	A"	1402	1345	1.62
27	A"	1389	1333	3.52
28	A"	1325	1271	0.01
29	A"	1274	1223	14.99
30	A"	1227	1178	6.49
31	A"	1053	1010	3.62
32	A"	1008	967	93.46
33	A"	932	894	18.54
34	A"	875	840	11.03
35	A"	449	431	9.86
36	A"	250	240	2.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.642	-1.221	0.000
O2	0.014	-0.779	1.203
O3	0.014	-0.779	-1.203
C4	0.014	0.685	1.247
C5	0.014	0.685	-1.247
C6	0.713	1.244	0.000
H7	-0.592	-2.309	0.000
H8	-1.690	-0.868	0.000
H9	0.535	0.958	2.167
H10	-1.023	1.061	1.289
H11	0.535	0.958	-2.167
H12	-1.023	1.061	-1.289
H13	1.756	0.908	0.000
H14	0.683	2.340	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4398	1.4398	2.3698	2.3698	2.8128	1.0891	1.1058	3.2909	2.6485	3.2909	2.6485	3.2064	3.7994
O2	1.4398		2.4061	1.4641	2.8538	2.4551	2.0386	2.0879	2.0537	2.1138	3.8272	3.2665	2.7067	3.4092
O3	1.4398	2.4061		2.8538	1.4641	2.4551	2.0386	2.0879	3.8272	3.2665	2.0537	2.1138	2.7067	3.4092
C4	2.3698	1.4641	2.8538		2.4938	1.5351	3.2990	2.6212	1.0924	1.1037	3.4646	2.7651	2.1535	2.1777
C5	2.3698	2.8538	1.4641	2.4938		1.5351	3.2990	2.6212	3.4646	2.7651	1.0924	1.1037	2.1535	2.1777
C6	2.8128	2.4551	2.4551	1.5351	1.5351		3.7850	3.1997	2.1935	2.1698	2.1935	2.1698	1.0948	1.0968
H7	1.0891	2.0386	2.0386	3.2990	3.2990	3.7850		1.8111	4.0792	3.6338	4.0792	3.6338	3.9826	4.8206
H8	1.1058	2.0879	2.0879	2.6212	2.6212	3.1997	1.8111		3.6032	2.4146	3.6032	2.4146	3.8766	3.9906
H9	3.2909	2.0537	3.8272	1.0924	3.4646	2.1935	4.0792	3.6032		1.7912	4.3349	3.7923	2.4881	2.5749
H10	2.6485	2.1138	3.2665	1.1037	2.7651	2.1698	3.6338	2.4146	1.7912		3.7923	2.5775	3.0663	2.4908
H11	3.2909	3.8272	2.0537	3.4646	1.0924	2.1935	4.0792	3.6032	4.3349	3.7923		1.7912	2.4881	2.5749
H12	2.6485	3.2665	2.1138	2.7651	1.1037	2.1698	3.6338	2.4146	3.7923	2.5775	1.7912		3.0663	2.4908
H13	3.2064	2.7067	2.7067	2.1535	2.1535	1.0948	3.9826	3.8766	2.4881	3.0663	2.4881	3.0663		1.7892
H14	3.7994	3.4092	3.4092	2.1777	2.1777	1.0968	4.8206	3.9906	2.5749	2.4908	2.5749	2.4908	1.7892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	109.384	C1	O3	C5	109.384
O2	C1	O3	113.347	O2	C1	H7	106.613
O2	C1	H8	109.510	O2	C4	C6	109.861
O2	C4	H9	105.978	O2	C4	H10	110.017
O3	C1	H7	106.613	O3	C1	H8	109.510
O3	C5	C6	109.861	O3	C5	H11	105.978
O3	C5	H12	110.017	C4	C6	C5	108.631
C4	C6	H13	108.787	C4	C6	H14	110.568
C5	C6	H13	108.787	C5	C6	H14	110.568
C6	C4	H9	112.095	C6	C4	H10	109.537
C6	C5	H11	112.095	C6	C5	H12	109.537
H7	C1	H8	111.207	H9	C4	H10	109.292
H11	C5	H12	109.292	H13	C6	H14	109.457

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

using model chemistry: B3PW91/3-21G*

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	0.052
2	O	-0.482
3	O	-0.482
4	C	-0.187
5	C	-0.187
6	C	-0.474
7	H	0.245
8	H	0.184
9	H	0.237
10	H	0.198
11	H	0.237
12	H	0.198
13	H	0.248
14	H	0.212

	x	y	z	Total
	-0.852	2.160	0.000	2.322
CHELPG
AIM
ESP

	x	y	z
x	5.971	0.473	0.000
y	0.473	7.134	0.000
z	0.000	0.000	6.473

<r²>	142.204
(<r²>)^1/2	11.925

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

using model chemistry: B3PW91/3-21G*

States and conformations

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