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	hartrees
Energy at 0K	-59.357531
Energy at 298.15K	-59.368651
Nuclear repulsion energy	146.542842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3081	2986	0.00
2	A_g	2974	2883	0.00
3	A_g	1501	1455	0.00
4	A_g	1425	1382	0.00
5	A_g	1325	1284	0.00
6	A_g	1141	1106	0.00
7	A_g	1011	980	0.00
8	A_g	833	808	0.00
9	A_g	431	418	0.00
10	A_g	409	397	0.00
11	A_u	3079	2985	134.09
12	A_u	2965	2875	63.03
13	A_u	1488	1442	0.22
14	A_u	1395	1352	28.36
15	A_u	1274	1235	38.61
16	A_u	1135	1101	191.30
17	A_u	1106	1072	9.92
18	A_u	880	853	21.50
19	A_u	242	234	1.26
20	B_g	3079	2985	0.00
21	B_g	2975	2884	0.00
22	B_g	1484	1438	0.00
23	B_g	1357	1316	0.00
24	B_g	1235	1197	0.00
25	B_g	1125	1091	0.00
26	B_g	857	831	0.00
27	B_g	476	461	0.00
28	B_u	3080	2986	83.29
29	B_u	2982	2890	215.67
30	B_u	1494	1449	10.59
31	B_u	1409	1366	6.77
32	B_u	1313	1273	8.54
33	B_u	1053	1021	8.74
34	B_u	882	855	74.80
35	B_u	601	583	13.89
36	B_u	265	257	20.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.768	1.179
C2	0.000	0.768	-1.179
C3	0.000	-0.768	1.179
C4	0.000	-0.768	-1.179
O5	-0.644	-1.275	0.000
O6	0.644	1.275	0.000
H7	-1.039	1.139	1.229
H8	-1.039	1.139	-1.229
H9	1.039	-1.139	-1.229
H10	1.039	-1.139	1.229
H11	0.559	1.161	-2.038
H12	0.559	1.161	2.038
H13	-0.559	-1.161	-2.038
H14	-0.559	-1.161	2.038

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3586	1.5357	2.8145	2.4456	1.4365	1.1046	2.6491	3.2431	2.1725	3.2887	1.0972	3.7923	2.1840
C2	2.3586		2.8145	1.5357	2.4456	1.4365	2.6491	1.1046	2.1725	3.2431	1.0972	3.2887	2.1840	3.7923
C3	1.5357	2.8145		2.3586	1.4365	2.4456	2.1725	3.2431	2.6491	1.1046	3.7923	2.1840	3.2887	1.0972
C4	2.8145	1.5357	2.3586		1.4365	2.4456	3.2431	2.1725	1.1046	2.6491	2.1840	3.7923	1.0972	3.2887
O5	2.4456	2.4456	1.4365	1.4365		2.8579	2.7382	2.7382	2.0887	2.0887	3.3965	3.3965	2.0425	2.0425
O6	1.4365	1.4365	2.4456	2.4456	2.8579		2.0887	2.0887	2.7382	2.7382	2.0425	2.0425	3.3965	3.3965
H7	1.1046	2.6491	2.1725	3.2431	2.7382	2.0887		2.4581	3.9438	3.0841	3.6367	1.7913	4.0240	2.4851
H8	2.6491	1.1046	3.2431	2.1725	2.7382	2.0887	2.4581		3.0841	3.9438	1.7913	3.6367	2.4851	4.0240
H9	3.2431	2.1725	2.6491	1.1046	2.0887	2.7382	3.9438	3.0841		2.4581	2.4851	4.0240	1.7913	3.6367
H10	2.1725	3.2431	1.1046	2.6491	2.0887	2.7382	3.0841	3.9438	2.4581		4.0240	2.4851	3.6367	1.7913
H11	3.2887	1.0972	3.7923	2.1840	3.3965	2.0425	3.6367	1.7913	2.4851	4.0240		4.0751	2.5773	4.8217
H12	1.0972	3.2887	2.1840	3.7923	3.3965	2.0425	1.7913	3.6367	4.0240	2.4851	4.0751		4.8217	2.5773
H13	3.7923	2.1840	3.2887	1.0972	2.0425	3.3965	4.0240	2.4851	1.7913	3.6367	2.5773	4.8217		4.0751
H14	2.1840	3.7923	1.0972	3.2887	2.0425	3.3965	2.4851	4.0240	3.6367	1.7913	4.8217	2.5773	4.0751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.690	C1	C3	H10	109.659
C1	C3	H14	110.991	C1	O6	C2	110.360
C2	C4	O5	110.690	C2	C4	H9	109.659
C2	C4	H13	110.991	C3	C1	O6	110.690
C3	C1	H7	109.659	C3	C1	H12	110.991
C3	O5	C4	110.360	C4	C2	O6	110.690
C4	C2	H8	109.659	C4	C2	H11	110.991
O5	C3	H10	109.879	O5	C3	H14	106.672
O5	C4	H9	109.879	O5	C4	H13	106.672
O6	C1	H7	109.879	O6	C1	H12	106.672
O6	C2	H8	109.879	O6	C2	H11	106.672
H7	C1	H12	108.893	H8	C2	H11	108.893
H9	C4	H13	108.893	H10	C3	H14	108.893

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

using model chemistry: B3LYP/CEP-121G*

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	-0.154
2	C	-0.154
3	C	-0.154
4	C	-0.154
5	O	-0.296
6	O	-0.296
7	H	0.128
8	H	0.128
9	H	0.128
10	H	0.128
11	H	0.173
12	H	0.173
13	H	0.173
14	H	0.173

	x	y	z
x	7.118	-0.180	0.000
y	-0.180	7.312	0.000
z	0.000	0.000	9.098

<r²>	118.043
(<r²>)^1/2	10.865

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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