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	hartrees
Energy at 0K	-305.960210
Energy at 298.15K	-305.971823
HF Energy	-305.960210
Nuclear repulsion energy	267.798996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	2973	45.32
2	A'	3245	2941	42.64
3	A'	3216	2915	54.27
4	A'	3175	2878	25.15
5	A'	3125	2832	142.33
6	A'	3095	2805	57.68
7	A'	1661	1506	2.60
8	A'	1638	1485	0.67
9	A'	1598	1449	5.01
10	A'	1545	1400	25.63
11	A'	1434	1299	9.68
12	A'	1342	1216	185.53
13	A'	1303	1181	73.89
14	A'	1216	1102	20.13
15	A'	1099	996	42.86
16	A'	989	896	17.57
17	A'	912	826	10.42
18	A'	715	648	5.03
19	A'	534	484	0.47
20	A'	447	405	12.32
21	A'	272	246	2.27
22	A"	3242	2938	62.06
23	A"	3115	2824	19.71
24	A"	1635	1482	5.07
25	A"	1581	1433	19.43
26	A"	1516	1374	2.81
27	A"	1495	1355	0.90
28	A"	1454	1318	2.22
29	A"	1372	1244	49.38
30	A"	1337	1212	0.78
31	A"	1214	1100	99.25
32	A"	1120	1015	45.92
33	A"	1001	908	14.77
34	A"	968	878	0.02
35	A"	498	452	8.08
36	A"	273	248	2.45

Atom	x (Å)	y (Å)	z (Å)
C1	-0.598	-1.220	0.000
O2	0.014	-0.750	1.144
O3	0.014	-0.750	-1.144
C4	0.014	0.648	1.233
C5	0.014	0.648	-1.233
C6	0.665	1.256	0.000
H7	-0.516	-2.294	0.000
H8	-1.649	-0.924	0.000
H9	0.553	0.917	2.130
H10	-1.004	1.024	1.332
H11	0.553	0.917	-2.130
H12	-1.004	1.024	-1.332
H13	1.718	1.009	0.000
H14	0.560	2.335	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3806	1.3806	2.3208	2.3208	2.7797	1.0766	1.0915	3.2293	2.6411	3.2293	2.6411	3.2150	3.7390
O2	1.3806		2.2888	1.4007	2.7577	2.3991	1.9938	2.0260	2.0097	2.0536	3.7131	3.2118	2.7031	3.3349
O3	1.3806	2.2888		2.7577	1.4007	2.3991	1.9938	2.0260	3.7131	3.2118	2.0097	2.0536	2.7031	3.3349
C4	2.3208	1.4007	2.7577		2.4656	1.5207	3.2337	2.5992	1.0801	1.0899	3.4158	2.7852	2.1341	2.1592
C5	2.3208	2.7577	1.4007	2.4656		1.5207	3.2337	2.5992	3.4158	2.7852	1.0801	1.0899	2.1341	2.1592
C6	2.7797	2.3991	2.3991	1.5207	1.5207		3.7411	3.1785	2.1592	2.1480	2.1592	2.1480	1.0824	1.0838
H7	1.0766	1.9938	1.9938	3.2337	3.2337	3.7411		1.7774	3.9986	3.6082	3.9986	3.6082	3.9877	4.7521
H8	1.0915	2.0260	2.0260	2.5992	2.5992	3.1785	1.7774		3.5735	2.4460	3.5735	2.4460	3.8823	3.9366
H9	3.2293	2.0097	3.7131	1.0801	3.4158	2.1592	3.9986	3.5735		1.7524	4.2591	3.7973	2.4295	2.5582
H10	2.6411	2.0536	3.2118	1.0899	2.7852	2.1480	3.6082	2.4460	1.7524		3.7973	2.6646	3.0312	2.4374
H11	3.2293	3.7131	2.0097	3.4158	1.0801	2.1592	3.9986	3.5735	4.2591	3.7973		1.7524	2.4295	2.5582
H12	2.6411	3.2118	2.0536	2.7852	1.0899	2.1480	3.6082	2.4460	3.7973	2.6646	1.7524		3.0312	2.4374
H13	3.2150	2.7031	2.7031	2.1341	2.1341	1.0824	3.9877	3.8823	2.4295	3.0312	2.4295	3.0312		1.7606
H14	3.7390	3.3349	3.3349	2.1592	2.1592	1.0838	4.7521	3.9366	2.5582	2.4374	2.5582	2.4374	1.7606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	113.111	C1	O3	C5	113.111
O2	C1	O3	111.974	O2	C1	H7	107.829
O2	C1	H8	109.525	O2	C4	C6	110.350
O2	C4	H9	107.515	O2	C4	H10	110.466
O3	C1	H7	107.829	O3	C1	H8	109.525
O3	C5	C6	110.350	O3	C5	H11	107.515
O3	C5	H12	110.466	C4	C6	C5	108.326
C4	C6	H13	108.981	C4	C6	H14	110.890
C5	C6	H13	108.981	C5	C6	H14	110.890
C6	C4	H9	111.113	C6	C4	H10	109.635
C6	C5	H11	111.113	C6	C5	H12	109.635
H7	C1	H8	110.126	H9	C4	H10	107.713
H11	C5	H12	107.713	H13	C6	H14	108.734

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

using model chemistry: HF/Def2TZVPP

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	0.289
2	O	-0.408
3	O	-0.408
4	C	0.131
5	C	0.131
6	C	-0.084
7	H	0.062
8	H	0.024
9	H	0.058
10	H	0.034
11	H	0.058
12	H	0.034
13	H	0.045
14	H	0.035

	x	y	z	Total
	-0.802	1.987	0.000	2.143
CHELPG
AIM
ESP

	x	y	z
x	6.866	0.421	0.000
y	0.421	7.718	0.000
z	0.000	0.000	7.386

<r²>	137.350
(<r²>)^1/2	11.720

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

using model chemistry: HF/Def2TZVPP

States and conformations

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