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	hartrees
Energy at 0K	-307.307533
Energy at 298.15K	-307.318569
Nuclear repulsion energy	263.168517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3018	2987	0.00
2	A_g	2891	2862	0.00
3	A_g	1434	1419	0.00
4	A_g	1369	1355	0.00
5	A_g	1289	1276	0.00
6	A_g	1105	1093	0.00
7	A_g	1000	990	0.00
8	A_g	833	825	0.00
9	A_g	424	420	0.00
10	A_g	405	400	0.00
11	A_u	3016	2985	86.34
12	A_u	2884	2854	51.39
13	A_u	1420	1405	0.28
14	A_u	1340	1326	19.37
15	A_u	1239	1226	36.85
16	A_u	1113	1101	166.08
17	A_u	1071	1060	1.65
18	A_u	871	863	13.20
19	A_u	242	239	0.79
20	B_g	3016	2985	0.00
21	B_g	2896	2867	0.00
22	B_g	1419	1405	0.00
23	B_g	1308	1294	0.00
24	B_g	1196	1184	0.00
25	B_g	1101	1090	0.00
26	B_g	836	828	0.00
27	B_g	470	465	0.00
28	B_u	3017	2986	45.96
29	B_u	2901	2871	163.23
30	B_u	1427	1413	13.34
31	B_u	1359	1345	3.38
32	B_u	1278	1265	9.82
33	B_u	1036	1025	8.68
34	B_u	874	865	56.42
35	B_u	581	575	9.35
36	B_u	261	258	12.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.764	1.167
C2	0.000	0.764	-1.167
C3	0.000	-0.764	1.167
C4	0.000	-0.764	-1.167
O5	-0.645	-1.270	0.000
O6	0.645	1.270	0.000
H7	-1.049	1.130	1.217
H8	-1.049	1.130	-1.217
H9	1.049	-1.130	-1.217
H10	1.049	-1.130	1.217
H11	0.556	1.160	-2.034
H12	0.556	1.160	2.034
H13	-0.556	-1.160	-2.034
H14	-0.556	-1.160	2.034

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3339	1.5285	2.7898	2.4320	1.4258	1.1125	2.6301	3.2206	2.1663	3.2727	1.1032	3.7759	2.1826
C2	2.3339		2.7898	1.5285	2.4320	1.4258	2.6301	1.1125	2.1663	3.2206	1.1032	3.2727	2.1826	3.7759
C3	1.5285	2.7898		2.3339	1.4258	2.4320	2.1663	3.2206	2.6301	1.1125	3.7759	2.1826	3.2727	1.1032
C4	2.7898	1.5285	2.3339		1.4258	2.4320	3.2206	2.1663	1.1125	2.6301	2.1826	3.7759	1.1032	3.2727
O5	2.4320	2.4320	1.4258	1.4258		2.8481	2.7211	2.7211	2.0905	2.0905	3.3885	3.3885	2.0388	2.0388
O6	1.4258	1.4258	2.4320	2.4320	2.8481		2.0905	2.0905	2.7211	2.7211	2.0388	2.0388	3.3885	3.3885
H7	1.1125	2.6301	2.1663	3.2206	2.7211	2.0905		2.4336	3.9290	3.0847	3.6254	1.8013	4.0071	2.4815
H8	2.6301	1.1125	3.2206	2.1663	2.7211	2.0905	2.4336		3.0847	3.9290	1.8013	3.6254	2.4815	4.0071
H9	3.2206	2.1663	2.6301	1.1125	2.0905	2.7211	3.9290	3.0847		2.4336	2.4815	4.0071	1.8013	3.6254
H10	2.1663	3.2206	1.1125	2.6301	2.0905	2.7211	3.0847	3.9290	2.4336		4.0071	2.4815	3.6254	1.8013
H11	3.2727	1.1032	3.7759	2.1826	3.3885	2.0388	3.6254	1.8013	2.4815	4.0071		4.0678	2.5728	4.8131
H12	1.1032	3.2727	2.1826	3.7759	3.3885	2.0388	1.8013	3.6254	4.0071	2.4815	4.0678		4.8131	2.5728
H13	3.7759	2.1826	3.2727	1.1032	2.0388	3.3885	4.0071	2.4815	1.8013	3.6254	2.5728	4.8131		4.0678
H14	2.1826	3.7759	1.1032	3.2727	2.0388	3.3885	2.4815	4.0071	3.6254	1.8013	4.8131	2.5728	4.0678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.766	C1	C3	H10	109.208
C1	C3	H14	111.034	C1	O6	C2	109.858
C2	C4	O5	110.766	C2	C4	H9	109.208
C2	C4	H13	111.034	C3	C1	O6	110.766
C3	C1	H7	109.208	C3	C1	H12	111.034
C3	O5	C4	109.858	C4	C2	O6	110.766
C4	C2	H8	109.208	C4	C2	H11	111.034
O5	C3	H10	110.276	O5	C3	H14	106.750
O5	C4	H9	110.276	O5	C4	H13	106.750
O6	C1	H7	110.276	O6	C1	H12	106.750
O6	C2	H8	110.276	O6	C2	H11	106.750
H7	C1	H12	108.769	H8	C2	H11	108.769
H9	C4	H13	108.769	H10	C3	H14	108.769

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.115
2	C	-0.115
3	C	-0.115
4	C	-0.115
5	O	-0.208
6	O	-0.208
7	H	0.102
8	H	0.102
9	H	0.102
10	H	0.102
11	H	0.117
12	H	0.117
13	H	0.117
14	H	0.117

	x	y	z
x	6.797	-0.145	0.000
y	-0.145	7.200	0.000
z	0.000	0.000	8.960

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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