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	hartrees
Energy at 0K	-59.166914
Energy at 298.15K	-59.177961
Nuclear repulsion energy	145.274786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3164	3029	0.00
2	A_g	3047	2917	0.00
3	A_g	1491	1428	0.00
4	A_g	1406	1346	0.00
5	A_g	1308	1253	0.00
6	A_g	1142	1093	0.00
7	A_g	1037	993	0.00
8	A_g	833	798	0.00
9	A_g	417	399	0.00
10	A_g	394	377	0.00
11	A_u	3156	3022	99.25
12	A_u	3044	2915	76.34
13	A_u	1482	1419	3.69
14	A_u	1382	1324	11.79
15	A_u	1262	1209	52.83
16	A_u	1147	1098	109.35
17	A_u	1101	1054	9.51
18	A_u	910	871	13.55
19	A_u	235	225	2.83
20	B_g	3160	3025	0.00
21	B_g	3052	2922	0.00
22	B_g	1480	1417	0.00
23	B_g	1365	1307	0.00
24	B_g	1218	1167	0.00
25	B_g	1130	1082	0.00
26	B_g	863	827	0.00
27	B_g	461	442	0.00
28	B_u	3166	3031	84.62
29	B_u	3053	2923	198.59
30	B_u	1486	1423	24.57
31	B_u	1405	1345	0.58
32	B_u	1295	1240	4.47
33	B_u	1051	1007	12.64
34	B_u	854	817	49.80
35	B_u	584	559	20.51
36	B_u	263	252	32.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.771	1.197
C2	0.000	0.771	-1.197
C3	0.000	-0.771	1.197
C4	0.000	-0.771	-1.197
O5	-0.666	-1.274	0.000
O6	0.666	1.274	0.000
H7	-1.041	1.145	1.230
H8	-1.041	1.145	-1.230
H9	1.041	-1.145	-1.230
H10	1.041	-1.145	1.230
H11	0.560	1.172	-2.054
H12	0.560	1.172	2.054
H13	-0.560	-1.172	-2.054
H14	-0.560	-1.172	2.054

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3949	1.5413	2.8480	2.4614	1.4598	1.1070	2.6681	3.2632	2.1805	3.3233	1.0990	3.8283	2.1953
C2	2.3949		2.8480	1.5413	2.4614	1.4598	2.6681	1.1070	2.1805	3.2632	1.0990	3.3233	2.1953	3.8283
C3	1.5413	2.8480		2.3949	1.4598	2.4614	2.1805	3.2632	2.6681	1.1070	3.8283	2.1953	3.3233	1.0990
C4	2.8480	1.5413	2.3949		1.4598	2.4614	3.2632	2.1805	1.1070	2.6681	2.1953	3.8283	1.0990	3.3233
O5	2.4614	2.4614	1.4598	1.4598		2.8753	2.7398	2.7398	2.1083	2.1083	3.4209	3.4209	2.0589	2.0589
O6	1.4598	1.4598	2.4614	2.4614	2.8753		2.1083	2.1083	2.7398	2.7398	2.0589	2.0589	3.4209	3.4209
H7	1.1070	2.6681	2.1805	3.2632	2.7398	2.1083		2.4608	3.9542	3.0952	3.6539	1.8009	4.0476	2.5051
H8	2.6681	1.1070	3.2632	2.1805	2.7398	2.1083	2.4608		3.0952	3.9542	1.8009	3.6539	2.5051	4.0476
H9	3.2632	2.1805	2.6681	1.1070	2.1083	2.7398	3.9542	3.0952		2.4608	2.5051	4.0476	1.8009	3.6539
H10	2.1805	3.2632	1.1070	2.6681	2.1083	2.7398	3.0952	3.9542	2.4608		4.0476	2.5051	3.6539	1.8009
H11	3.3233	1.0990	3.8283	2.1953	3.4209	2.0589	3.6539	1.8009	2.5051	4.0476		4.1073	2.5974	4.8597
H12	1.0990	3.3233	2.1953	3.8283	3.4209	2.0589	1.8009	3.6539	4.0476	2.5051	4.1073		4.8597	2.5974
H13	3.8283	2.1953	3.3233	1.0990	2.0589	3.4209	4.0476	2.5051	1.8009	3.6539	2.5974	4.8597		4.1073
H14	2.1953	3.8283	1.0990	3.3233	2.0589	3.4209	2.5051	4.0476	3.6539	1.8009	4.8597	2.5974	4.1073

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.176	C1	C3	H10	109.764
C1	C3	H14	111.400	C1	O6	C2	110.234
C2	C4	O5	110.176	C2	C4	H9	109.764
C2	C4	H13	111.400	C3	C1	O6	110.176
C3	C1	H7	109.764	C3	C1	H12	111.400
C3	O5	C4	110.234	C4	C2	O6	110.176
C4	C2	H8	109.764	C4	C2	H11	111.400
O5	C3	H10	109.688	O5	C3	H14	106.299
O5	C4	H9	109.688	O5	C4	H13	106.299
O6	C1	H7	109.688	O6	C1	H12	106.299
O6	C2	H8	109.688	O6	C2	H11	106.299
H7	C1	H12	109.451	H8	C2	H11	109.451
H9	C4	H13	109.451	H10	C3	H14	109.451

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

using model chemistry: B1B95/CEP-31G

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	-0.223
2	C	-0.223
3	C	-0.223
4	C	-0.223
5	O	-0.244
6	O	-0.244
7	H	0.143
8	H	0.143
9	H	0.143
10	H	0.143
11	H	0.203
12	H	0.203
13	H	0.203
14	H	0.203

	x	y	z
x	5.768	0.011	0.000
y	0.011	6.276	0.000
z	0.000	0.000	7.691

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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