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	hartrees
Energy at 0K	-307.585030
Energy at 298.15K	-307.596302
HF Energy	-307.585030
Nuclear repulsion energy	264.720272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3140	2992	0.00
2	A_g	3015	2872	0.00
3	A_g	1506	1435	0.00
4	A_g	1437	1369	0.00
5	A_g	1341	1277	0.00
6	A_g	1155	1100	0.00
7	A_g	1048	999	0.00
8	A_g	866	825	0.00
9	A_g	448	427	0.00
10	A_g	421	401	0.00
11	A_u	3139	2990	88.85
12	A_u	3010	2868	55.92
13	A_u	1491	1420	1.55
14	A_u	1404	1338	20.93
15	A_u	1296	1235	68.39
16	A_u	1192	1136	170.25
17	A_u	1114	1061	2.80
18	A_u	910	867	17.48
19	A_u	244	232	1.07
20	B_g	3139	2990	0.00
21	B_g	3020	2877	0.00
22	B_g	1488	1417	0.00
23	B_g	1368	1303	0.00
24	B_g	1250	1190	0.00
25	B_g	1188	1132	0.00
26	B_g	870	829	0.00
27	B_g	495	471	0.00
28	B_u	3140	2991	42.99
29	B_u	3023	2879	171.97
30	B_u	1501	1429	16.68
31	B_u	1417	1350	5.35
32	B_u	1330	1267	11.54
33	B_u	1076	1025	10.18
34	B_u	919	876	77.76
35	B_u	617	587	14.81
36	B_u	275	262	22.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.760	1.168
C2	0.000	0.760	-1.168
C3	0.000	-0.760	1.168
C4	0.000	-0.760	-1.168
O5	-0.636	-1.258	0.000
O6	0.636	1.258	0.000
H7	-1.035	1.132	1.210
H8	-1.035	1.132	-1.210
H9	1.035	-1.132	-1.210
H10	1.035	-1.132	1.210
H11	0.554	1.155	-2.023
H12	0.554	1.155	2.023
H13	-0.554	-1.155	-2.023
H14	-0.554	-1.155	2.023

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3357	1.5206	2.7870	2.4169	1.4199	1.1008	2.6201	3.2104	2.1572	3.2626	1.0930	3.7627	2.1698
C2	2.3357		2.7870	1.5206	2.4169	1.4199	2.6201	1.1008	2.1572	3.2104	1.0930	3.2626	2.1698	3.7627
C3	1.5206	2.7870		2.3357	1.4199	2.4169	2.1572	3.2104	2.6201	1.1008	3.7627	2.1698	3.2626	1.0930
C4	2.7870	1.5206	2.3357		1.4199	2.4169	3.2104	2.1572	1.1008	2.6201	2.1698	3.7627	1.0930	3.2626
O5	2.4169	2.4169	1.4199	1.4199		2.8191	2.7081	2.7081	2.0676	2.0676	3.3664	3.3664	2.0271	2.0271
O6	1.4199	1.4199	2.4169	2.4169	2.8191		2.0676	2.0676	2.7081	2.7081	2.0271	2.0271	3.3664	3.3664
H7	1.1008	2.6201	2.1572	3.2104	2.7081	2.0676		2.4204	3.9076	3.0678	3.6029	1.7856	3.9894	2.4744
H8	2.6201	1.1008	3.2104	2.1572	2.7081	2.0676	2.4204		3.0678	3.9076	1.7856	3.6029	2.4744	3.9894
H9	3.2104	2.1572	2.6201	1.1008	2.0676	2.7081	3.9076	3.0678		2.4204	2.4744	3.9894	1.7856	3.6029
H10	2.1572	3.2104	1.1008	2.6201	2.0676	2.7081	3.0678	3.9076	2.4204		3.9894	2.4744	3.6029	1.7856
H11	3.2626	1.0930	3.7627	2.1698	3.3664	2.0271	3.6029	1.7856	2.4744	3.9894		4.0458	2.5630	4.7893
H12	1.0930	3.2626	2.1698	3.7627	3.3664	2.0271	1.7856	3.6029	3.9894	2.4744	4.0458		4.7893	2.5630
H13	3.7627	2.1698	3.2626	1.0930	2.0271	3.3664	3.9894	2.4744	1.7856	3.6029	2.5630	4.7893		4.0458
H14	2.1698	3.7627	1.0930	3.2626	2.0271	3.3664	2.4744	3.9894	3.6029	1.7856	4.7893	2.5630	4.0458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.509	C1	C3	H10	109.722
C1	C3	H14	111.191	C1	O6	C2	110.665
C2	C4	O5	110.509	C2	C4	H9	109.722
C2	C4	H13	111.191	C3	C1	O6	110.509
C3	C1	H7	109.722	C3	C1	H12	111.191
C3	O5	C4	110.665	C4	C2	O6	110.509
C4	C2	H8	109.722	C4	C2	H11	111.191
O5	C3	H10	109.566	O5	C3	H14	106.828
O5	C4	H9	109.566	O5	C4	H13	106.828
O6	C1	H7	109.566	O6	C1	H12	106.828
O6	C2	H8	109.566	O6	C2	H11	106.828
H7	C1	H12	108.966	H8	C2	H11	108.966
H9	C4	H13	108.966	H10	C3	H14	108.966

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

using model chemistry: wB97X-D/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	-0.115
2	C	-0.115
3	C	-0.115
4	C	-0.115
5	O	-0.366
6	O	-0.366
7	H	0.142
8	H	0.142
9	H	0.142
10	H	0.142
11	H	0.155
12	H	0.155
13	H	0.155
14	H	0.155

	x	y	z
x	7.236	-0.123	0.000
y	-0.123	7.428	0.000
z	0.000	0.000	8.782

<r²>	139.552
(<r²>)^1/2	11.813

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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