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	hartrees
Energy at 0K	-307.642883
Energy at 298.15K	-307.654136
HF Energy	-307.642883
Nuclear repulsion energy	265.148739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3125	2989	0.00
2	A_g	2997	2866	0.00
3	A_g	1500	1435	0.00
4	A_g	1434	1372	0.00
5	A_g	1344	1286	0.00
6	A_g	1152	1102	0.00
7	A_g	1045	999	0.00
8	A_g	864	827	0.00
9	A_g	446	427	0.00
10	A_g	423	404	0.00
11	A_u	3123	2987	94.59
12	A_u	2990	2860	48.15
13	A_u	1483	1419	1.14
14	A_u	1400	1339	22.42
15	A_u	1296	1239	58.68
16	A_u	1184	1133	177.21
17	A_u	1112	1064	2.62
18	A_u	907	868	16.81
19	A_u	237	227	1.13
20	B_g	3123	2987	0.00
21	B_g	3001	2870	0.00
22	B_g	1480	1416	0.00
23	B_g	1364	1304	0.00
24	B_g	1252	1197	0.00
25	B_g	1176	1125	0.00
26	B_g	867	829	0.00
27	B_g	488	467	0.00
28	B_u	3124	2988	50.72
29	B_u	3005	2875	191.65
30	B_u	1495	1430	15.54
31	B_u	1415	1354	3.68
32	B_u	1333	1275	11.77
33	B_u	1077	1030	10.94
34	B_u	918	878	76.45
35	B_u	614	588	13.98
36	B_u	274	262	20.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.759	1.164
C2	0.000	0.759	-1.164
C3	0.000	-0.759	1.164
C4	0.000	-0.759	-1.164
O5	-0.639	-1.256	0.000
O6	0.639	1.256	0.000
H7	-1.036	1.126	1.205
H8	-1.036	1.126	-1.205
H9	1.036	-1.126	-1.205
H10	1.036	-1.126	1.205
H11	0.550	1.155	-2.020
H12	0.550	1.155	2.020
H13	-0.550	-1.155	-2.020
H14	-0.550	-1.155	2.020

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3288	1.5187	2.7802	2.4134	1.4179	1.0999	2.6117	3.2004	2.1520	3.2560	1.0915	3.7561	2.1676
C2	2.3288		2.7802	1.5187	2.4134	1.4179	2.6117	1.0999	2.1520	3.2004	1.0915	3.2560	2.1676	3.7561
C3	1.5187	2.7802		2.3288	1.4179	2.4134	2.1520	3.2004	2.6117	1.0999	3.7561	2.1676	3.2560	1.0915
C4	2.7802	1.5187	2.3288		1.4179	2.4134	3.2004	2.1520	1.0999	2.6117	2.1676	3.7561	1.0915	3.2560
O5	2.4134	2.4134	1.4179	1.4179		2.8178	2.6989	2.6989	2.0673	2.0673	3.3623	3.3623	2.0249	2.0249
O6	1.4179	1.4179	2.4134	2.4134	2.8178		2.0673	2.0673	2.6989	2.6989	2.0249	2.0249	3.3623	3.3623
H7	1.0999	2.6117	2.1520	3.2004	2.6989	2.0673		2.4096	3.8955	3.0608	3.5942	1.7836	3.9801	2.4707
H8	2.6117	1.0999	3.2004	2.1520	2.6989	2.0673	2.4096		3.0608	3.8955	1.7836	3.5942	2.4707	3.9801
H9	3.2004	2.1520	2.6117	1.0999	2.0673	2.6989	3.8955	3.0608		2.4096	2.4707	3.9801	1.7836	3.5942
H10	2.1520	3.2004	1.0999	2.6117	2.0673	2.6989	3.0608	3.8955	2.4096		3.9801	2.4707	3.5942	1.7836
H11	3.2560	1.0915	3.7561	2.1676	3.3623	2.0249	3.5942	1.7836	2.4707	3.9801		4.0408	2.5578	4.7823
H12	1.0915	3.2560	2.1676	3.7561	3.3623	2.0249	1.7836	3.5942	3.9801	2.4707	4.0408		4.7823	2.5578
H13	3.7561	2.1676	3.2560	1.0915	2.0249	3.3623	3.9801	2.4707	1.7836	3.5942	2.5578	4.7823		4.0408
H14	2.1676	3.7561	1.0915	3.2560	2.0249	3.3623	2.4707	3.9801	3.5942	1.7836	4.7823	2.5578	4.0408

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.493	C1	C3	H10	109.499
C1	C3	H14	111.230	C1	O6	C2	110.414
C2	C4	O5	110.493	C2	C4	H9	109.499
C2	C4	H13	111.230	C3	C1	O6	110.493
C3	C1	H7	109.499	C3	C1	H12	111.230
C3	O5	C4	110.414	C4	C2	O6	110.493
C4	C2	H8	109.499	C4	C2	H11	111.230
O5	C3	H10	109.741	O5	C3	H14	106.869
O5	C4	H9	109.741	O5	C4	H13	106.869
O6	C1	H7	109.741	O6	C1	H12	106.869
O6	C2	H8	109.741	O6	C2	H11	106.869
H7	C1	H12	108.961	H8	C2	H11	108.961
H9	C4	H13	108.961	H10	C3	H14	108.961

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

using model chemistry: wB97X-D/6-311G**

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	-0.047
2	C	-0.047
3	C	-0.047
4	C	-0.047
5	O	-0.362
6	O	-0.362
7	H	0.107
8	H	0.107
9	H	0.107
10	H	0.107
11	H	0.121
12	H	0.121
13	H	0.121
14	H	0.121

	x	y	z
x	6.709	-0.232	0.000
y	-0.232	6.922	0.000
z	0.000	0.000	8.501

<r²>	138.907
(<r²>)^1/2	11.786

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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