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	hartrees
Energy at 0K	-305.741666
Energy at 298.15K	-305.753073
Nuclear repulsion energy	262.376858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3332	3000	0.00
2	A_g	3233	2911	0.00
3	A_g	1655	1490	0.00
4	A_g	1547	1393	0.00
5	A_g	1427	1285	0.00
6	A_g	1262	1137	0.00
7	A_g	1111	1001	0.00
8	A_g	887	799	0.00
9	A_g	453	408	0.00
10	A_g	410	370	0.00
11	A_u	3326	2995	118.73
12	A_u	3225	2904	73.48
13	A_u	1642	1479	0.94
14	A_u	1519	1368	24.60
15	A_u	1384	1246	65.70
16	A_u	1255	1130	163.15
17	A_u	1207	1087	24.66
18	A_u	972	876	34.30
19	A_u	247	223	2.68
20	B_g	3329	2998	0.00
21	B_g	3228	2907	0.00
22	B_g	1640	1477	0.00
23	B_g	1499	1349	0.00
24	B_g	1334	1201	0.00
25	B_g	1234	1111	0.00
26	B_g	939	846	0.00
27	B_g	523	471	0.00
28	B_u	3332	3001	87.19
29	B_u	3235	2912	196.21
30	B_u	1650	1486	15.48
31	B_u	1547	1393	2.32
32	B_u	1414	1273	11.09
33	B_u	1140	1027	16.57
34	B_u	918	826	76.41
35	B_u	661	595	32.91
36	B_u	268	242	43.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.763	1.207
C2	0.000	0.763	-1.207
C3	0.000	-0.763	1.207
C4	0.000	-0.763	-1.207
O5	-0.622	-1.247	0.000
O6	0.622	1.247	0.000
H7	-1.016	1.139	1.265
H8	-1.016	1.139	-1.265
H9	1.016	-1.139	-1.265
H10	1.016	-1.139	1.265
H11	0.574	1.162	-2.029
H12	0.574	1.162	2.029
H13	-0.574	-1.162	-2.029
H14	-0.574	-1.162	2.029

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.4144	1.5267	2.8565	2.4260	1.4415	1.0850	2.6995	3.2811	2.1576	3.3105	1.0786	3.8087	2.1702
C2	2.4144		2.8565	1.5267	2.4260	1.4415	2.6995	1.0850	2.1576	3.2811	1.0786	3.3105	2.1702	3.8087
C3	1.5267	2.8565		2.4144	1.4415	2.4260	2.1576	3.2811	2.6995	1.0850	3.8087	2.1702	3.3105	1.0786
C4	2.8565	1.5267	2.4144		1.4415	2.4260	3.2811	2.1576	1.0850	2.6995	2.1702	3.8087	1.0786	3.3105
O5	2.4260	2.4260	1.4415	1.4415		2.7869	2.7295	2.7295	2.0727	2.0727	3.3686	3.3686	2.0311	2.0311
O6	1.4415	1.4415	2.4260	2.4260	2.7869		2.0727	2.0727	2.7295	2.7295	2.0311	2.0311	3.3686	3.3686
H7	1.0850	2.6995	2.1576	3.2811	2.7295	2.0727		2.5309	3.9655	3.0529	3.6580	1.7642	4.0423	2.4639
H8	2.6995	1.0850	3.2811	2.1576	2.7295	2.0727	2.5309		3.0529	3.9655	1.7642	3.6580	2.4639	4.0423
H9	3.2811	2.1576	2.6995	1.0850	2.0727	2.7295	3.9655	3.0529		2.5309	2.4639	4.0423	1.7642	3.6580
H10	2.1576	3.2811	1.0850	2.6995	2.0727	2.7295	3.0529	3.9655	2.5309		4.0423	2.4639	3.6580	1.7642
H11	3.3105	1.0786	3.8087	2.1702	3.3686	2.0311	3.6580	1.7642	2.4639	4.0423		4.0575	2.5915	4.8145
H12	1.0786	3.3105	2.1702	3.8087	3.3686	2.0311	1.7642	3.6580	4.0423	2.4639	4.0575		4.8145	2.5915
H13	3.8087	2.1702	3.3105	1.0786	2.0311	3.3686	4.0423	2.4639	1.7642	3.6580	2.5915	4.8145		4.0575
H14	2.1702	3.8087	1.0786	3.3105	2.0311	3.3686	2.4639	4.0423	3.6580	1.7642	4.8145	2.5915	4.0575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	109.606	C1	C3	H10	110.263
C1	C3	H14	111.669	C1	O6	C2	113.743
C2	C4	O5	109.606	C2	C4	H9	110.263
C2	C4	H13	111.669	C3	C1	O6	109.606
C3	C1	H7	110.263	C3	C1	H12	111.669
C3	O5	C4	113.743	C4	C2	O6	109.606
C4	C2	H8	110.263	C4	C2	H11	111.669
O5	C3	H10	109.437	O5	C3	H14	106.519
O5	C4	H9	109.437	O5	C4	H13	106.519
O6	C1	H7	109.437	O6	C1	H12	106.519
O6	C2	H8	109.437	O6	C2	H11	106.519
H7	C1	H12	109.260	H8	C2	H11	109.260
H9	C4	H13	109.260	H10	C3	H14	109.260

All results from a given calculation for C₄H₈O₂ (1,4-Dioxane)

using model chemistry: HF/SDD

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	-0.101
2	C	-0.101
3	C	-0.101
4	C	-0.101
5	O	-0.513
6	O	-0.513
7	H	0.171
8	H	0.171
9	H	0.171
10	H	0.171
11	H	0.187
12	H	0.187
13	H	0.187
14	H	0.187

	x	y	z
x	5.575	0.005	0.000
y	0.005	5.707	0.000
z	0.000	0.000	7.442

<r²>	142.100
(<r²>)^1/2	11.921

All results from a given calculation for C4H8O2 (1,4-Dioxane)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for C₄H₈O₂ (1,4-Dioxane)