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	hartrees
Energy at 0K	-307.357037
Energy at 298.15K	-307.368276
HF Energy	-307.357037
Nuclear repulsion energy	264.930263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3131	2990	0.00
2	A_g	3011	2875	0.00
3	A_g	1494	1427	0.00
4	A_g	1429	1364	0.00
5	A_g	1335	1274	0.00
6	A_g	1150	1098	0.00
7	A_g	1046	999	0.00
8	A_g	866	827	0.00
9	A_g	439	419	0.00
10	A_g	420	401	0.00
11	A_u	3130	2989	83.42
12	A_u	3005	2869	56.27
13	A_u	1482	1415	2.11
14	A_u	1396	1333	19.75
15	A_u	1288	1230	57.88
16	A_u	1184	1130	172.02
17	A_u	1111	1061	4.01
18	A_u	910	869	18.06
19	A_u	255	244	1.06
20	B_g	3131	2989	0.00
21	B_g	3016	2880	0.00
22	B_g	1479	1412	0.00
23	B_g	1357	1296	0.00
24	B_g	1242	1186	0.00
25	B_g	1175	1121	0.00
26	B_g	869	830	0.00
27	B_g	491	469	0.00
28	B_u	3131	2990	41.36
29	B_u	3020	2883	162.40
30	B_u	1488	1421	16.94
31	B_u	1407	1343	4.56
32	B_u	1322	1262	11.77
33	B_u	1072	1024	10.36
34	B_u	914	873	75.61
35	B_u	611	583	13.89
36	B_u	272	259	21.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.764	1.158
C2	0.000	0.764	-1.158
C3	0.000	-0.764	1.158
C4	0.000	-0.764	-1.158
O5	-0.659	-1.254	0.000
O6	0.659	1.254	0.000
H7	-1.035	1.123	1.180
H8	-1.035	1.123	-1.180
H9	1.035	-1.123	-1.180
H10	1.035	-1.123	1.180
H11	0.527	1.149	-2.036
H12	0.527	1.149	2.036
H13	-0.527	-1.149	-2.036
H14	-0.527	-1.149	2.036

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3152	1.5272	2.7735	2.4180	1.4195	1.0960	2.5815	3.1770	2.1519	3.2598	1.0947	3.7599	2.1700
C2	2.3152		2.7735	1.5272	2.4180	1.4195	2.5815	1.0960	2.1519	3.1770	1.0947	3.2598	2.1700	3.7599
C3	1.5272	2.7735		2.3152	1.4195	2.4180	2.1519	3.1770	2.5815	1.0960	3.7599	2.1700	3.2598	1.0947
C4	2.7735	1.5272	2.3152		1.4195	2.4180	3.1770	2.1519	1.0960	2.5815	2.1700	3.7599	1.0947	3.2598
O5	2.4180	2.4180	1.4195	1.4195		2.8339	2.6804	2.6804	2.0686	2.0686	3.3661	3.3661	2.0431	2.0431
O6	1.4195	1.4195	2.4180	2.4180	2.8339		2.0686	2.0686	2.6804	2.6804	2.0431	2.0431	3.3661	3.3661
H7	1.0960	2.5815	2.1519	3.1770	2.6804	2.0686		2.3595	3.8597	3.0545	3.5753	1.7817	3.9703	2.4809
H8	2.5815	1.0960	3.1770	2.1519	2.6804	2.0686	2.3595		3.0545	3.8597	1.7817	3.5753	2.4809	3.9703
H9	3.1770	2.1519	2.5815	1.0960	2.0686	2.6804	3.8597	3.0545		2.3595	2.4809	3.9703	1.7817	3.5753
H10	2.1519	3.1770	1.0960	2.5815	2.0686	2.6804	3.0545	3.8597	2.3595		3.9703	2.4809	3.5753	1.7817
H11	3.2598	1.0947	3.7599	2.1700	3.3661	2.0431	3.5753	1.7817	2.4809	3.9703		4.0723	2.5288	4.7936
H12	1.0947	3.2598	2.1700	3.7599	3.3661	2.0431	1.7817	3.5753	3.9703	2.4809	4.0723		4.7936	2.5288
H13	3.7599	2.1700	3.2598	1.0947	2.0431	3.3661	3.9703	2.4809	1.7817	3.5753	2.5288	4.7936		4.0723
H14	2.1700	3.7599	1.0947	3.2598	2.0431	3.3661	2.4809	3.9703	3.5753	1.7817	4.7936	2.5288	4.0723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.229	C1	C3	H10	109.132
C1	C3	H14	110.636	C1	O6	C2	109.268
C2	C4	O5	110.229	C2	C4	H9	109.132
C2	C4	H13	110.636	C3	C1	O6	110.229
C3	C1	H7	109.132	C3	C1	H12	110.636
C3	O5	C4	109.268	C4	C2	O6	110.229
C4	C2	H8	109.132	C4	C2	H11	110.636
O5	C3	H10	109.973	O5	C3	H14	108.010
O5	C4	H9	109.973	O5	C4	H13	108.010
O6	C1	H7	109.973	O6	C1	H12	108.010
O6	C2	H8	109.973	O6	C2	H11	108.010
H7	C1	H12	108.840	H8	C2	H11	108.840
H9	C4	H13	108.840	H10	C3	H14	108.840

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.150
2	C	-0.150
3	C	-0.150
4	C	-0.150
5	O	-0.331
6	O	-0.331
7	H	0.153
8	H	0.153
9	H	0.153
10	H	0.153
11	H	0.162
12	H	0.162
13	H	0.162
14	H	0.162

	x	y	z
x	7.291	-0.125	0.000
y	-0.125	7.536	0.000
z	0.000	0.000	8.941

<r²>	139.386
(<r²>)^1/2	11.806

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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