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	hartrees
Energy at 0K	-307.560745
Energy at 298.15K	-307.571743
Nuclear repulsion energy	261.567381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3003	2986	0.00
2	A_g	2886	2870	0.00
3	A_g	1448	1440	0.00
4	A_g	1374	1367	0.00
5	A_g	1287	1280	0.00
6	A_g	1110	1104	0.00
7	A_g	973	968	0.00
8	A_g	811	807	0.00
9	A_g	427	425	0.00
10	A_g	399	397	0.00
11	A_u	3001	2985	99.19
12	A_u	2877	2861	51.74
13	A_u	1435	1427	0.01
14	A_u	1347	1340	19.58
15	A_u	1239	1232	29.89
16	A_u	1078	1072	25.21
17	A_u	1069	1063	149.81
18	A_u	857	852	17.06
19	A_u	236	235	0.73
20	B_g	3001	2985	0.00
21	B_g	2889	2873	0.00
22	B_g	1435	1427	0.00
23	B_g	1322	1315	0.00
24	B_g	1198	1191	0.00
25	B_g	1067	1061	0.00
26	B_g	833	829	0.00
27	B_g	472	470	0.00
28	B_u	3002	2985	56.10
29	B_u	2895	2879	177.09
30	B_u	1442	1434	9.33
31	B_u	1372	1364	6.00
32	B_u	1278	1271	8.94
33	B_u	1032	1026	8.84
34	B_u	844	839	54.75
35	B_u	589	586	9.94
36	B_u	257	256	13.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.769	1.180
C2	0.000	0.769	-1.180
C3	0.000	-0.769	1.180
C4	0.000	-0.769	-1.180
O5	-0.644	-1.276	0.000
O6	0.644	1.276	0.000
H7	-1.045	1.138	1.237
H8	-1.045	1.138	-1.237
H9	1.045	-1.138	-1.237
H10	1.045	-1.138	1.237
H11	0.565	1.165	-2.039
H12	0.565	1.165	2.039
H13	-0.565	-1.165	-2.039
H14	-0.565	-1.165	2.039

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3610	1.5371	2.8173	2.4471	1.4372	1.1102	2.6593	3.2512	2.1751	3.2927	1.1016	3.7979	2.1900
C2	2.3610		2.8173	1.5371	2.4471	1.4372	2.6593	1.1102	2.1751	3.2512	1.1016	3.2927	2.1900	3.7979
C3	1.5371	2.8173		2.3610	1.4372	2.4471	2.1751	3.2512	2.6593	1.1102	3.7979	2.1900	3.2927	1.1016
C4	2.8173	1.5371	2.3610		1.4372	2.4471	3.2512	2.1751	1.1102	2.6593	2.1900	3.7979	1.1016	3.2927
O5	2.4471	2.4471	1.4372	1.4372		2.8585	2.7419	2.7419	2.0981	2.0981	3.4028	3.4028	2.0436	2.0436
O6	1.4372	1.4372	2.4471	2.4471	2.8585		2.0981	2.0981	2.7419	2.7419	2.0436	2.0436	3.4028	3.4028
H7	1.1102	2.6593	2.1751	3.2512	2.7419	2.0981		2.4733	3.9584	3.0906	3.6501	1.7992	4.0332	2.4861
H8	2.6593	1.1102	3.2512	2.1751	2.7419	2.0981	2.4733		3.0906	3.9584	1.7992	3.6501	2.4861	4.0332
H9	3.2512	2.1751	2.6593	1.1102	2.0981	2.7419	3.9584	3.0906		2.4733	2.4861	4.0332	1.7992	3.6501
H10	2.1751	3.2512	1.1102	2.6593	2.0981	2.7419	3.0906	3.9584	2.4733		4.0332	2.4861	3.6501	1.7992
H11	3.2927	1.1016	3.7979	2.1900	3.4028	2.0436	3.6501	1.7992	2.4861	4.0332		4.0780	2.5900	4.8310
H12	1.1016	3.2927	2.1900	3.7979	3.4028	2.0436	1.7992	3.6501	4.0332	2.4861	4.0780		4.8310	2.5900
H13	3.7979	2.1900	3.2927	1.1016	2.0436	3.4028	4.0332	2.4861	1.7992	3.6501	2.5900	4.8310		4.0780
H14	2.1900	3.7979	1.1016	3.2927	2.0436	3.4028	2.4861	4.0332	3.6501	1.7992	4.8310	2.5900	4.0780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.676	C1	C3	H10	109.437
C1	C3	H14	111.116	C1	O6	C2	110.444
C2	C4	O5	110.676	C2	C4	H9	109.437
C2	C4	H13	111.116	C3	C1	O6	110.676
C3	C1	H7	109.437	C3	C1	H12	111.116
C3	O5	C4	110.444	C4	C2	O6	110.676
C4	C2	H8	109.437	C4	C2	H11	111.116
O5	C3	H10	110.236	O5	C3	H14	106.457
O5	C4	H9	110.236	O5	C4	H13	106.457
O6	C1	H7	110.236	O6	C1	H12	106.457
O6	C2	H8	110.236	O6	C2	H11	106.457
H7	C1	H12	108.871	H8	C2	H11	108.871
H9	C4	H13	108.871	H10	C3	H14	108.871

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

using model chemistry: BLYP/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	-0.072
2	C	-0.072
3	C	-0.072
4	C	-0.072
5	O	-0.192
6	O	-0.192
7	H	0.078
8	H	0.078
9	H	0.078
10	H	0.078
11	H	0.090
12	H	0.090
13	H	0.090
14	H	0.090

	x	y	z
x	6.790	-0.118	0.000
y	-0.118	7.197	0.000
z	0.000	0.000	9.035

<r²>	142.151
(<r²>)^1/2	11.923

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

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

States and conformations

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