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	hartrees
Energy at 0K	-307.581961
Energy at 298.15K	-307.592946
Nuclear repulsion energy	260.534195

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3017	3011	0.00
2	A_g	2903	2898	0.00
3	A_g	1430	1428	0.00
4	A_g	1349	1346	0.00
5	A_g	1266	1264	0.00
6	A_g	1096	1094	0.00
7	A_g	970	968	0.00
8	A_g	797	796	0.00
9	A_g	424	423	0.00
10	A_g	395	394	0.00
11	A_u	3016	3010	91.47
12	A_u	2895	2890	63.89
13	A_u	1419	1417	1.70
14	A_u	1323	1320	12.00
15	A_u	1221	1219	27.50
16	A_u	1068	1066	59.65
17	A_u	1049	1047	112.04
18	A_u	854	852	24.11
19	A_u	241	241	0.69
20	B_g	3017	3011	0.00
21	B_g	2906	2901	0.00
22	B_g	1417	1414	0.00
23	B_g	1293	1291	0.00
24	B_g	1180	1178	0.00
25	B_g	1053	1051	0.00
26	B_g	822	820	0.00
27	B_g	474	473	0.00
28	B_u	3017	3011	49.26
29	B_u	2911	2905	179.64
30	B_u	1423	1420	11.75
31	B_u	1336	1333	2.60
32	B_u	1256	1254	8.37
33	B_u	1017	1015	7.81
34	B_u	828	826	65.79
35	B_u	594	593	12.92
36	B_u	254	254	17.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.767	1.190
C2	0.000	0.767	-1.190
C3	0.000	-0.767	1.190
C4	0.000	-0.767	-1.190
O5	-0.645	-1.279	0.000
O6	0.645	1.279	0.000
H7	-1.044	1.147	1.243
H8	-1.044	1.147	-1.243
H9	1.044	-1.147	-1.243
H10	1.044	-1.147	1.243
H11	0.576	1.164	-2.045
H12	0.576	1.164	2.045
H13	-0.576	-1.164	-2.045
H14	-0.576	-1.164	2.045

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3798	1.5344	2.8315	2.4537	1.4472	1.1126	2.6747	3.2671	2.1812	3.3099	1.1049	3.8116	2.1894
C2	2.3798		2.8315	1.5344	2.4537	1.4472	2.6747	1.1126	2.1812	3.2671	1.1049	3.3099	2.1894	3.8116
C3	1.5344	2.8315		2.3798	1.4472	2.4537	2.1812	3.2671	2.6747	1.1126	3.8116	2.1894	3.3099	1.1049
C4	2.8315	1.5344	2.3798		1.4472	2.4537	3.2671	2.1812	1.1126	2.6747	2.1894	3.8116	1.1049	3.3099
O5	2.4537	2.4537	1.4472	1.4472		2.8657	2.7554	2.7554	2.1016	2.1016	3.4125	3.4125	2.0497	2.0497
O6	1.4472	1.4472	2.4537	2.4537	2.8657		2.1016	2.1016	2.7554	2.7554	2.0497	2.0497	3.4125	3.4125
H7	1.1126	2.6747	2.1812	3.2671	2.7554	2.1016		2.4859	3.9756	3.1025	3.6658	1.8080	4.0465	2.4910
H8	2.6747	1.1126	3.2671	2.1812	2.7554	2.1016	2.4859		3.1025	3.9756	1.8080	3.6658	2.4910	4.0465
H9	3.2671	2.1812	2.6747	1.1126	2.1016	2.7554	3.9756	3.1025		2.4859	2.4910	4.0465	1.8080	3.6658
H10	2.1812	3.2671	1.1126	2.6747	2.1016	2.7554	3.1025	3.9756	2.4859		4.0465	2.4910	3.6658	1.8080
H11	3.3099	1.1049	3.8116	2.1894	3.4125	2.0497	3.6658	1.8080	2.4910	4.0465		4.0906	2.5976	4.8457
H12	1.1049	3.3099	2.1894	3.8116	3.4125	2.0497	1.8080	3.6658	4.0465	2.4910	4.0906		4.8457	2.5976
H13	3.8116	2.1894	3.3099	1.1049	2.0497	3.4125	4.0465	2.4910	1.8080	3.6658	2.5976	4.8457		4.0906
H14	2.1894	3.8116	1.1049	3.3099	2.0497	3.4125	2.4910	4.0465	3.6658	1.8080	4.8457	2.5976	4.0906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.730	C1	C3	H10	109.962
C1	C3	H14	111.060	C1	O6	C2	110.615
C2	C4	O5	110.730	C2	C4	H9	109.962
C2	C4	H13	111.060	C3	C1	O6	110.730
C3	C1	H7	109.962	C3	C1	H12	111.060
C3	O5	C4	110.615	C4	C2	O6	110.730
C4	C2	H8	109.962	C4	C2	H11	111.060
O5	C3	H10	109.681	O5	C3	H14	106.088
O5	C4	H9	109.681	O5	C4	H13	106.088
O6	C1	H7	109.681	O6	C1	H12	106.088
O6	C2	H8	109.681	O6	C2	H11	106.088
H7	C1	H12	109.239	H8	C2	H11	109.239
H9	C4	H13	109.239	H10	C3	H14	109.239

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

using model chemistry: BLYP/aug-cc-pVDZ

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	1.251
2	C	1.251
3	C	1.251
4	C	1.251
5	O	-0.499
6	O	-0.499
7	H	-0.444
8	H	-0.444
9	H	-0.444
10	H	-0.444
11	H	-0.557
12	H	-0.557
13	H	-0.557
14	H	-0.557

	x	y	z
x	8.406	-0.064	0.000
y	-0.064	8.872	0.000
z	0.000	0.000	10.426

<r²>	143.860
(<r²>)^1/2	11.994

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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