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	hartrees
Energy at 0K	-307.775949
Energy at 298.15K	-307.787169
HF Energy	-307.775949
Nuclear repulsion energy	264.227531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3082	2980	0.00
2	A_g	2972	2873	0.00
3	A_g	1497	1447	0.00
4	A_g	1419	1372	0.00
5	A_g	1327	1283	0.00
6	A_g	1148	1110	0.00
7	A_g	1018	984	0.00
8	A_g	845	817	0.00
9	A_g	441	426	0.00
10	A_g	414	400	0.00
11	A_u	3080	2978	97.67
12	A_u	2965	2866	48.75
13	A_u	1484	1435	0.83
14	A_u	1390	1344	16.20
15	A_u	1282	1239	38.47
16	A_u	1136	1098	178.23
17	A_u	1107	1070	12.32
18	A_u	893	863	20.50
19	A_u	251	242	0.83
20	B_g	3080	2978	0.00
21	B_g	2977	2878	0.00
22	B_g	1484	1434	0.00
23	B_g	1364	1319	0.00
24	B_g	1239	1198	0.00
25	B_g	1130	1092	0.00
26	B_g	863	834	0.00
27	B_g	493	477	0.00
28	B_u	3081	2979	48.29
29	B_u	2982	2883	174.79
30	B_u	1492	1442	12.31
31	B_u	1412	1365	2.21
32	B_u	1317	1273	10.87
33	B_u	1066	1031	9.74
34	B_u	885	856	68.35
35	B_u	616	595	13.89
36	B_u	265	257	17.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.762	1.173
C2	0.000	0.762	-1.173
C3	0.000	-0.762	1.173
C4	0.000	-0.762	-1.173
O5	-0.621	-1.260	0.000
O6	0.621	1.260	0.000
H7	-1.035	1.124	1.238
H8	-1.035	1.124	-1.238
H9	1.035	-1.124	-1.238
H10	1.035	-1.124	1.238
H11	0.559	1.154	-2.023
H12	0.559	1.154	2.023
H13	-0.559	-1.154	-2.023
H14	-0.559	-1.154	2.023

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3460	1.5231	2.7970	2.4183	1.4179	1.0987	2.6485	3.2308	2.1519	3.2684	1.0904	3.7678	2.1687
C2	2.3460		2.7970	1.5231	2.4183	1.4179	2.6485	1.0987	2.1519	3.2308	1.0904	3.2684	2.1687	3.7678
C3	1.5231	2.7970		2.3460	1.4179	2.4183	2.1519	3.2308	2.6485	1.0987	3.7678	2.1687	3.2684	1.0904
C4	2.7970	1.5231	2.3460		1.4179	2.4183	3.2308	2.1519	1.0987	2.6485	2.1687	3.7678	1.0904	3.2684
O5	2.4183	2.4183	1.4179	1.4179		2.8096	2.7176	2.7176	2.0724	2.0724	3.3633	3.3633	2.0271	2.0271
O6	1.4179	1.4179	2.4183	2.4183	2.8096		2.0724	2.0724	2.7176	2.7176	2.0271	2.0271	3.3633	3.3633
H7	1.0987	2.6485	2.1519	3.2308	2.7176	2.0724		2.4754	3.9328	3.0560	3.6298	1.7773	4.0060	2.4559
H8	2.6485	1.0987	3.2308	2.1519	2.7176	2.0724	2.4754		3.0560	3.9328	1.7773	3.6298	2.4559	4.0060
H9	3.2308	2.1519	2.6485	1.0987	2.0724	2.7176	3.9328	3.0560		2.4754	2.4559	4.0060	1.7773	3.6298
H10	2.1519	3.2308	1.0987	2.6485	2.0724	2.7176	3.0560	3.9328	2.4754		4.0060	2.4559	3.6298	1.7773
H11	3.2684	1.0904	3.7678	2.1687	3.3633	2.0271	3.6298	1.7773	2.4559	4.0060		4.0466	2.5636	4.7903
H12	1.0904	3.2684	2.1687	3.7678	3.3633	2.0271	1.7773	3.6298	4.0060	2.4559	4.0466		4.7903	2.5636
H13	3.7678	2.1687	3.2684	1.0904	2.0271	3.3633	4.0060	2.4559	1.7773	3.6298	2.5636	4.7903		4.0466
H14	2.1687	3.7678	1.0904	3.2684	2.0271	3.3633	2.4559	4.0060	3.6298	1.7773	4.7903	2.5636	4.0466

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.579	C1	C3	H10	109.252
C1	C3	H14	111.077	C1	O6	C2	111.643
C2	C4	O5	110.579	C2	C4	H9	109.252
C2	C4	H13	111.077	C3	C1	O6	110.579
C3	C1	H7	109.252	C3	C1	H12	111.077
C3	O5	C4	111.643	C4	C2	O6	110.579
C4	C2	H8	109.252	C4	C2	H11	111.077
O5	C3	H10	110.225	O5	C3	H14	107.112
O5	C4	H9	110.225	O5	C4	H13	107.112
O6	C1	H7	110.225	O6	C1	H12	107.112
O6	C2	H8	110.225	O6	C2	H11	107.112
H7	C1	H12	108.558	H8	C2	H11	108.558
H9	C4	H13	108.558	H10	C3	H14	108.558

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	0.013
2	C	0.013
3	C	0.013
4	C	0.013
5	O	-0.312
6	O	-0.312
7	H	0.055
8	H	0.055
9	H	0.055
10	H	0.055
11	H	0.088
12	H	0.088
13	H	0.088
14	H	0.088

	x	y	z
x	7.192	-0.167	0.000
y	-0.167	7.608	0.000
z	0.000	0.000	9.208

<r²>	140.067
(<r²>)^1/2	11.835

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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