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	hartrees
Energy at 0K	-307.548880
Energy at 298.15K	-307.560063
Nuclear repulsion energy	265.968155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3108	2977	0.00
2	A_g	2987	2861	0.00
3	A_g	1486	1423	0.00
4	A_g	1422	1362	0.00
5	A_g	1334	1277	0.00
6	A_g	1143	1095	0.00
7	A_g	1046	1002	0.00
8	A_g	870	834	0.00
9	A_g	426	408	0.00
10	A_g	412	394	0.00
11	A_u	3106	2975	88.01
12	A_u	2981	2855	45.24
13	A_u	1470	1408	0.27
14	A_u	1390	1331	23.72
15	A_u	1286	1232	58.80
16	A_u	1185	1135	164.32
17	A_u	1106	1059	1.77
18	A_u	908	869	13.21
19	A_u	247	236	0.86
20	B_g	3106	2975	0.00
21	B_g	2993	2866	0.00
22	B_g	1468	1406	0.00
23	B_g	1352	1295	0.00
24	B_g	1239	1186	0.00
25	B_g	1172	1123	0.00
26	B_g	864	828	0.00
27	B_g	480	459	0.00
28	B_u	3107	2976	47.18
29	B_u	2996	2870	152.12
30	B_u	1479	1416	13.01
31	B_u	1406	1347	4.10
32	B_u	1322	1266	12.61
33	B_u	1070	1025	10.06
34	B_u	918	879	63.02
35	B_u	591	566	11.25
36	B_u	267	256	14.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.758	1.156
C2	0.000	0.758	-1.156
C3	0.000	-0.758	1.156
C4	0.000	-0.758	-1.156
O5	-0.639	-1.251	0.000
O6	0.639	1.251	0.000
H7	-1.039	1.121	1.200
H8	-1.039	1.121	-1.200
H9	1.039	-1.121	-1.200
H10	1.039	-1.121	1.200
H11	0.546	1.151	-2.017
H12	0.546	1.151	2.017
H13	-0.546	-1.151	-2.017
H14	-0.546	-1.151	2.017

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3116	1.5162	2.7645	2.4039	1.4095	1.1014	2.5999	3.1872	2.1474	3.2432	1.0926	3.7428	2.1643
C2	2.3116		2.7645	1.5162	2.4039	1.4095	2.5999	1.1014	2.1474	3.1872	1.0926	3.2432	2.1643	3.7428
C3	1.5162	2.7645		2.3116	1.4095	2.4039	2.1474	3.1872	2.5999	1.1014	3.7428	2.1643	3.2432	1.0926
C4	2.7645	1.5162	2.3116		1.4095	2.4039	3.1872	2.1474	1.1014	2.5999	2.1643	3.7428	1.0926	3.2432
O5	2.4039	2.4039	1.4095	1.4095		2.8087	2.6875	2.6875	2.0668	2.0668	3.3525	3.3525	2.0216	2.0216
O6	1.4095	1.4095	2.4039	2.4039	2.8087		2.0668	2.0668	2.6875	2.6875	2.0216	2.0216	3.3525	3.3525
H7	1.1014	2.5999	2.1474	3.1872	2.6875	2.0668		2.3995	3.8858	3.0565	3.5860	1.7834	3.9688	2.4642
H8	2.5999	1.1014	3.1872	2.1474	2.6875	2.0668	2.3995		3.0565	3.8858	1.7834	3.5860	2.4642	3.9688
H9	3.1872	2.1474	2.5999	1.1014	2.0668	2.6875	3.8858	3.0565		2.3995	2.4642	3.9688	1.7834	3.5860
H10	2.1474	3.1872	1.1014	2.5999	2.0668	2.6875	3.0565	3.8858	2.3995		3.9688	2.4642	3.5860	1.7834
H11	3.2432	1.0926	3.7428	2.1643	3.3525	2.0216	3.5860	1.7834	2.4642	3.9688		4.0339	2.5477	4.7711
H12	1.0926	3.2432	2.1643	3.7428	3.3525	2.0216	1.7834	3.5860	3.9688	2.4642	4.0339		4.7711	2.5477
H13	3.7428	2.1643	3.2432	1.0926	2.0216	3.3525	3.9688	2.4642	1.7834	3.5860	2.5477	4.7711		4.0339
H14	2.1643	3.7428	1.0926	3.2432	2.0216	3.3525	2.4642	3.9688	3.5860	1.7834	4.7711	2.5477	4.0339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.452	C1	C3	H10	109.224
C1	C3	H14	111.077	C1	O6	C2	110.172
C2	C4	O5	110.452	C2	C4	H9	109.224
C2	C4	H13	111.077	C3	C1	O6	110.452
C3	C1	H7	109.224	C3	C1	H12	111.077
C3	O5	C4	110.172	C4	C2	O6	110.452
C4	C2	H8	109.224	C4	C2	H11	111.077
O5	C3	H10	110.200	O5	C3	H14	107.110
O5	C4	H9	110.200	O5	C4	H13	107.110
O6	C1	H7	110.200	O6	C1	H12	107.110
O6	C2	H8	110.200	O6	C2	H11	107.110
H7	C1	H12	108.746	H8	C2	H11	108.746
H9	C4	H13	108.746	H10	C3	H14	108.746

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

using model chemistry: B1B95/6-31G(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	-0.089
2	C	-0.089
3	C	-0.089
4	C	-0.089
5	O	-0.273
6	O	-0.273
7	H	0.105
8	H	0.105
9	H	0.105
10	H	0.105
11	H	0.120
12	H	0.120
13	H	0.120
14	H	0.120

	x	y	z
x	6.546	-0.148	0.000
y	-0.148	6.868	0.000
z	0.000	0.000	8.510

<r²>	137.763
(<r²>)^1/2	11.737

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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