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	hartrees
Energy at 0K	-307.603289
Energy at 298.15K	-307.614478
Nuclear repulsion energy	265.738503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3112	2988	0.00
2	A_g	2987	2868	0.00
3	A_g	1483	1424	0.00
4	A_g	1422	1365	0.00
5	A_g	1336	1283	0.00
6	A_g	1140	1094	0.00
7	A_g	1041	999	0.00
8	A_g	863	829	0.00
9	A_g	424	407	0.00
10	A_g	415	399	0.00
11	A_u	3110	2986	93.91
12	A_u	2981	2862	46.27
13	A_u	1469	1411	1.29
14	A_u	1389	1334	21.14
15	A_u	1286	1235	50.63
16	A_u	1174	1127	174.56
17	A_u	1101	1057	3.53
18	A_u	906	870	15.83
19	A_u	245	235	1.11
20	B_g	3110	2986	0.00
21	B_g	2993	2873	0.00
22	B_g	1467	1409	0.00
23	B_g	1351	1297	0.00
24	B_g	1242	1192	0.00
25	B_g	1161	1114	0.00
26	B_g	861	826	0.00
27	B_g	474	455	0.00
28	B_u	3111	2987	50.15
29	B_u	2997	2877	185.05
30	B_u	1477	1418	15.77
31	B_u	1403	1347	3.38
32	B_u	1323	1270	12.21
33	B_u	1068	1025	10.61
34	B_u	911	875	74.83
35	B_u	594	570	13.63
36	B_u	269	259	18.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.757	1.158
C2	0.000	0.757	-1.158
C3	0.000	-0.757	1.158
C4	0.000	-0.757	-1.158
O5	-0.644	-1.251	0.000
O6	0.644	1.251	0.000
H7	-1.037	1.121	1.194
H8	-1.037	1.121	-1.194
H9	1.037	-1.121	-1.194
H10	1.037	-1.121	1.194
H11	0.543	1.152	-2.017
H12	0.543	1.152	2.017
H13	-0.543	-1.152	-2.017
H14	-0.543	-1.152	2.017

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3156	1.5142	2.7667	2.4060	1.4139	1.0999	2.5958	3.1831	2.1456	3.2453	1.0907	3.7445	2.1629
C2	2.3156		2.7667	1.5142	2.4060	1.4139	2.5958	1.0999	2.1456	3.1831	1.0907	3.2453	2.1629	3.7445
C3	1.5142	2.7667		2.3156	1.4139	2.4060	2.1456	3.1831	2.5958	1.0999	3.7445	2.1629	3.2453	1.0907
C4	2.7667	1.5142	2.3156		1.4139	2.4060	3.1831	2.1456	1.0999	2.5958	2.1629	3.7445	1.0907	3.2453
O5	2.4060	2.4060	1.4139	1.4139		2.8145	2.6846	2.6846	2.0658	2.0658	3.3547	3.3547	2.0223	2.0223
O6	1.4139	1.4139	2.4060	2.4060	2.8145		2.0658	2.0658	2.6846	2.6846	2.0223	2.0223	3.3547	3.3547
H7	1.0999	2.5958	2.1456	3.1831	2.6846	2.0658		2.3874	3.8767	3.0543	3.5790	1.7823	3.9649	2.4675
H8	2.5958	1.0999	3.1831	2.1456	2.6846	2.0658	2.3874		3.0543	3.8767	1.7823	3.5790	2.4675	3.9649
H9	3.1831	2.1456	2.5958	1.0999	2.0658	2.6846	3.8767	3.0543		2.3874	2.4675	3.9649	1.7823	3.5790
H10	2.1456	3.1831	1.0999	2.5958	2.0658	2.6846	3.0543	3.8767	2.3874		3.9649	2.4675	3.5790	1.7823
H11	3.2453	1.0907	3.7445	2.1629	3.3547	2.0223	3.5790	1.7823	2.4675	3.9649		4.0347	2.5471	4.7714
H12	1.0907	3.2453	2.1629	3.7445	3.3547	2.0223	1.7823	3.5790	3.9649	2.4675	4.0347		4.7714	2.5471
H13	3.7445	2.1629	3.2453	1.0907	2.0223	3.3547	3.9649	2.4675	1.7823	3.5790	2.5471	4.7714		4.0347
H14	2.1629	3.7445	1.0907	3.2453	2.0223	3.3547	2.4675	3.9649	3.5790	1.7823	4.7714	2.5471	4.0347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.466	C1	C3	H10	109.308
C1	C3	H14	111.230	C1	O6	C2	109.944
C2	C4	O5	110.466	C2	C4	H9	109.308
C2	C4	H13	111.230	C3	C1	O6	110.466
C3	C1	H7	109.308	C3	C1	H12	111.230
C3	O5	C4	109.944	C4	C2	O6	110.466
C4	C2	H8	109.308	C4	C2	H11	111.230
O5	C3	H10	109.904	O5	C3	H14	106.986
O5	C4	H9	109.904	O5	C4	H13	106.986
O6	C1	H7	109.904	O6	C1	H12	106.986
O6	C2	H8	109.904	O6	C2	H11	106.986
H7	C1	H12	108.908	H8	C2	H11	108.908
H9	C4	H13	108.908	H10	C3	H14	108.908

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

using model chemistry: B1B95/6-311G**

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	-0.071
2	C	-0.071
3	C	-0.071
4	C	-0.071
5	O	-0.348
6	O	-0.348
7	H	0.120
8	H	0.120
9	H	0.120
10	H	0.120
11	H	0.125
12	H	0.125
13	H	0.125
14	H	0.125

	x	y	z
x	6.759	-0.230	0.000
y	-0.230	7.028	0.000
z	0.000	0.000	8.638

<r²>	138.219
(<r²>)^1/2	11.757

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

using model chemistry: B1B95/6-311G**

States and conformations

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