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	hartrees
Energy at 0K	-305.951474
Energy at 298.15K	-305.963039
HF Energy	-305.951474
Nuclear repulsion energy	267.124243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3235	2932	0.00
2	A_g	3137	2843	0.00
3	A_g	1637	1484	0.00
4	A_g	1569	1422	0.00
5	A_g	1445	1309	0.00
6	A_g	1261	1143	0.00
7	A_g	1114	1010	0.00
8	A_g	920	834	0.00
9	A_g	470	426	0.00
10	A_g	440	399	0.00
11	A_u	3231	2929	141.35
12	A_u	3127	2835	44.46
13	A_u	1621	1469	0.21
14	A_u	1529	1386	30.28
15	A_u	1399	1268	86.82
16	A_u	1284	1164	220.14
17	A_u	1213	1100	6.47
18	A_u	966	875	25.09
19	A_u	267	242	0.90
20	B_g	3231	2929	0.00
21	B_g	3138	2844	0.00
22	B_g	1616	1465	0.00
23	B_g	1487	1348	0.00
24	B_g	1351	1224	0.00
25	B_g	1277	1157	0.00
26	B_g	941	853	0.00
27	B_g	534	484	0.00
28	B_u	3233	2931	72.47
29	B_u	3146	2852	190.37
30	B_u	1631	1478	9.37
31	B_u	1545	1400	7.20
32	B_u	1436	1302	17.44
33	B_u	1156	1047	13.84
34	B_u	985	892	83.85
35	B_u	670	607	18.65
36	B_u	283	257	22.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.756	1.163
C2	0.000	0.756	-1.163
C3	0.000	-0.756	1.163
C4	0.000	-0.756	-1.163
O5	-0.622	-1.239	0.000
O6	0.622	1.239	0.000
H7	-1.020	1.126	1.205
H8	-1.020	1.126	-1.205
H9	1.020	-1.126	-1.205
H10	1.020	-1.126	1.205
H11	0.548	1.144	-2.009
H12	0.548	1.144	2.009
H13	-0.548	-1.144	-2.009
H14	-0.548	-1.144	2.009

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3251	1.5116	2.7733	2.3911	1.4041	1.0860	2.6045	3.1919	2.1411	3.2419	1.0805	3.7375	2.1509
C2	2.3251		2.7733	1.5116	2.3911	1.4041	2.6045	1.0860	2.1411	3.1919	1.0805	3.2419	2.1509	3.7375
C3	1.5116	2.7733		2.3251	1.4041	2.3911	2.1411	3.1919	2.6045	1.0860	3.7375	2.1509	3.2419	1.0805
C4	2.7733	1.5116	2.3251		1.4041	2.3911	3.1919	2.1411	1.0860	2.6045	2.1509	3.7375	1.0805	3.2419
O5	2.3911	2.3911	1.4041	1.4041		2.7724	2.6843	2.6843	2.0396	2.0396	3.3291	3.3291	2.0126	2.0126
O6	1.4041	1.4041	2.3911	2.3911	2.7724		2.0396	2.0396	2.6843	2.6843	2.0126	2.0126	3.3291	3.3291
H7	1.0860	2.6045	2.1411	3.1919	2.6843	2.0396		2.4102	3.8787	3.0389	3.5761	1.7619	3.9634	2.4544
H8	2.6045	1.0860	3.1919	2.1411	2.6843	2.0396	2.4102		3.0389	3.8787	1.7619	3.5761	2.4544	3.9634
H9	3.1919	2.1411	2.6045	1.0860	2.0396	2.6843	3.8787	3.0389		2.4102	2.4544	3.9634	1.7619	3.5761
H10	2.1411	3.1919	1.0860	2.6045	2.0396	2.6843	3.0389	3.8787	2.4102		3.9634	2.4544	3.5761	1.7619
H11	3.2419	1.0805	3.7375	2.1509	3.3291	2.0126	3.5761	1.7619	2.4544	3.9634		4.0181	2.5370	4.7520
H12	1.0805	3.2419	2.1509	3.7375	3.3291	2.0126	1.7619	3.5761	3.9634	2.4544	4.0181		4.7520	2.5370
H13	3.7375	2.1509	3.2419	1.0805	2.0126	3.3291	3.9634	2.4544	1.7619	3.5761	2.5370	4.7520		4.0181
H14	2.1509	3.7375	1.0805	3.2419	2.0126	3.3291	2.4544	3.9634	3.5761	1.7619	4.7520	2.5370	4.0181

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.127	C1	C3	H10	109.949
C1	C3	H14	111.065	C1	O6	C2	111.778
C2	C4	O5	110.127	C2	C4	H9	109.949
C2	C4	H13	111.065	C3	C1	O6	110.127
C3	C1	H7	109.949	C3	C1	H12	111.065
C3	O5	C4	111.778	C4	C2	O6	110.127
C4	C2	H8	109.949	C4	C2	H11	111.065
O5	C3	H10	109.324	O5	C3	H14	107.486
O5	C4	H9	109.324	O5	C4	H13	107.486
O6	C1	H7	109.324	O6	C1	H12	107.486
O6	C2	H8	109.324	O6	C2	H11	107.486
H7	C1	H12	108.835	H8	C2	H11	108.835
H9	C4	H13	108.835	H10	C3	H14	108.835

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

using model chemistry: HF/Def2TZVPP

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	0.124
2	C	0.124
3	C	0.124
4	C	0.124
5	O	-0.417
6	O	-0.417
7	H	0.031
8	H	0.031
9	H	0.031
10	H	0.031
11	H	0.054
12	H	0.054
13	H	0.054
14	H	0.054

	x	y	z
x	6.684	-0.115	0.000
y	-0.115	7.001	0.000
z	0.000	0.000	8.391

<r²>	137.659
(<r²>)^1/2	11.733

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

using model chemistry: HF/Def2TZVPP

States and conformations

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