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	hartrees
Energy at 0K	-307.299292
Energy at 298.15K	-307.310332
Nuclear repulsion energy	262.631863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3023	3005	0.00
2	A_g	2889	2872	0.00
3	A_g	1407	1399	0.00
4	A_g	1360	1352	0.00
5	A_g	1277	1270	0.00
6	A_g	1093	1087	0.00
7	A_g	1003	997	0.00
8	A_g	831	826	0.00
9	A_g	423	421	0.00
10	A_g	409	407	0.00
11	A_u	3022	3004	91.26
12	A_u	2881	2864	54.18
13	A_u	1392	1383	0.96
14	A_u	1329	1321	25.22
15	A_u	1229	1222	36.77
16	A_u	1114	1107	167.38
17	A_u	1059	1053	2.78
18	A_u	873	868	17.13
19	A_u	240	238	0.79
20	B_g	3021	3003	0.00
21	B_g	2892	2875	0.00
22	B_g	1390	1382	0.00
23	B_g	1291	1283	0.00
24	B_g	1184	1177	0.00
25	B_g	1094	1088	0.00
26	B_g	831	826	0.00
27	B_g	473	470	0.00
28	B_u	3021	3003	48.89
29	B_u	2897	2880	192.75
30	B_u	1401	1393	14.10
31	B_u	1343	1336	4.44
32	B_u	1263	1256	9.86
33	B_u	1032	1026	9.38
34	B_u	873	867	63.46
35	B_u	583	580	9.39
36	B_u	263	262	13.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.763	1.168
C2	0.000	0.763	-1.168
C3	0.000	-0.763	1.168
C4	0.000	-0.763	-1.168
O5	-0.648	-1.272	0.000
O6	0.648	1.272	0.000
H7	-1.055	1.133	1.216
H8	-1.055	1.133	-1.216
H9	1.055	-1.133	-1.216
H10	1.055	-1.133	1.216
H11	0.558	1.163	-2.039
H12	0.558	1.163	2.039
H13	-0.558	-1.163	-2.039
H14	-0.558	-1.163	2.039

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3362	1.5268	2.7909	2.4350	1.4296	1.1191	2.6336	3.2242	2.1707	3.2800	1.1091	3.7830	2.1869
C2	2.3362		2.7909	1.5268	2.4350	1.4296	2.6336	1.1191	2.1707	3.2242	1.1091	3.2800	2.1869	3.7830
C3	1.5268	2.7909		2.3362	1.4296	2.4350	2.1707	3.2242	2.6336	1.1191	3.7830	2.1869	3.2800	1.1091
C4	2.7909	1.5268	2.3362		1.4296	2.4350	3.2242	2.1707	1.1191	2.6336	2.1869	3.7830	1.1091	3.2800
O5	2.4350	2.4350	1.4296	1.4296		2.8560	2.7260	2.7260	2.0979	2.0979	3.3980	3.3980	2.0442	2.0442
O6	1.4296	1.4296	2.4350	2.4350	2.8560		2.0979	2.0979	2.7260	2.7260	2.0442	2.0442	3.3980	3.3980
H7	1.1191	2.6336	2.1707	3.2242	2.7260	2.0979		2.4328	3.9379	3.0965	3.6335	1.8110	4.0150	2.4896
H8	2.6336	1.1191	3.2242	2.1707	2.7260	2.0979	2.4328		3.0965	3.9379	1.8110	3.6335	2.4896	4.0150
H9	3.2242	2.1707	2.6336	1.1191	2.0979	2.7260	3.9379	3.0965		2.4328	2.4896	4.0150	1.8110	3.6335
H10	2.1707	3.2242	1.1191	2.6336	2.0979	2.7260	3.0965	3.9379	2.4328		4.0150	2.4896	3.6335	1.8110
H11	3.2800	1.1091	3.7830	2.1869	3.3980	2.0442	3.6335	1.8110	2.4896	4.0150		4.0785	2.5805	4.8263
H12	1.1091	3.2800	2.1869	3.7830	3.3980	2.0442	1.8110	3.6335	4.0150	2.4896	4.0785		4.8263	2.5805
H13	3.7830	2.1869	3.2800	1.1091	2.0442	3.3980	4.0150	2.4896	1.8110	3.6335	2.5805	4.8263		4.0785
H14	2.1869	3.7830	1.1091	3.2800	2.0442	3.3980	2.4896	4.0150	3.6335	1.8110	4.8263	2.5805	4.0785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.856	C1	C3	H10	109.284
C1	C3	H14	111.141	C1	O6	C2	109.584
C2	C4	O5	110.856	C2	C4	H9	109.284
C2	C4	H13	111.141	C3	C1	O6	110.856
C3	C1	H7	109.284	C3	C1	H12	111.141
C3	O5	C4	109.584	C4	C2	O6	110.856
C4	C2	H8	109.284	C4	C2	H11	111.141
O5	C3	H10	110.201	O5	C3	H14	106.576
O5	C4	H9	110.201	O5	C4	H13	106.576
O6	C1	H7	110.201	O6	C1	H12	106.576
O6	C2	H8	110.201	O6	C2	H11	106.576
H7	C1	H12	108.735	H8	C2	H11	108.735
H9	C4	H13	108.735	H10	C3	H14	108.735

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.098
2	C	0.098
3	C	0.098
4	C	0.098
5	O	-0.278
6	O	-0.278
7	H	0.017
8	H	0.017
9	H	0.017
10	H	0.017
11	H	0.024
12	H	0.024
13	H	0.024
14	H	0.024

	x	y	z
x	6.952	-0.247	0.000
y	-0.247	7.255	0.000
z	0.000	0.000	9.117

<r²>	141.086
(<r²>)^1/2	11.878

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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