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	hartrees
Energy at 0K	-307.773522
Energy at 298.15K	-307.784724
Nuclear repulsion energy	264.225429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3080	2978	0.00
2	A_g	2969	2871	0.00
3	A_g	1496	1447	0.00
4	A_g	1415	1369	0.00
5	A_g	1327	1283	0.00
6	A_g	1147	1109	0.00
7	A_g	1017	984	0.00
8	A_g	844	816	0.00
9	A_g	440	425	0.00
10	A_g	411	398	0.00
11	A_u	3078	2977	91.45
12	A_u	2962	2864	50.68
13	A_u	1485	1436	1.47
14	A_u	1388	1343	12.21
15	A_u	1281	1239	40.99
16	A_u	1136	1099	178.48
17	A_u	1108	1071	13.88
18	A_u	892	863	18.76
19	A_u	250	242	0.80
20	B_g	3078	2977	0.00
21	B_g	2974	2876	0.00
22	B_g	1485	1436	0.00
23	B_g	1364	1319	0.00
24	B_g	1240	1199	0.00
25	B_g	1132	1095	0.00
26	B_g	862	834	0.00
27	B_g	492	476	0.00
28	B_u	3079	2978	40.57
29	B_u	2979	2881	161.57
30	B_u	1492	1443	13.24
31	B_u	1408	1362	2.42
32	B_u	1317	1274	11.06
33	B_u	1064	1029	9.67
34	B_u	885	855	71.69
35	B_u	615	595	14.74
36	B_u	263	255	18.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.760	1.173
C2	0.000	0.760	-1.173
C3	0.000	-0.760	1.173
C4	0.000	-0.760	-1.173
O5	-0.627	-1.263	0.000
O6	0.627	1.263	0.000
H7	-1.032	1.131	1.230
H8	-1.032	1.131	-1.230
H9	1.032	-1.131	-1.230
H10	1.032	-1.131	1.230
H11	0.561	1.150	-2.022
H12	0.561	1.150	2.022
H13	-0.561	-1.150	-2.022
H14	-0.561	-1.150	2.022

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3456	1.5205	2.7953	2.4213	1.4219	1.0983	2.6417	3.2279	2.1556	3.2674	1.0903	3.7648	2.1648
C2	2.3456		2.7953	1.5205	2.4213	1.4219	2.6417	1.0983	2.1556	3.2279	1.0903	3.2674	2.1648	3.7648
C3	1.5205	2.7953		2.3456	1.4219	2.4213	2.1556	3.2279	2.6417	1.0983	3.7648	2.1648	3.2674	1.0903
C4	2.7953	1.5205	2.3456		1.4219	2.4213	3.2279	2.1556	1.0983	2.6417	2.1648	3.7648	1.0903	3.2674
O5	2.4213	2.4213	1.4219	1.4219		2.8205	2.7225	2.7225	2.0698	2.0698	3.3654	3.3654	2.0265	2.0265
O6	1.4219	1.4219	2.4213	2.4213	2.8205		2.0698	2.0698	2.7225	2.7225	2.0265	2.0265	3.3654	3.3654
H7	1.0983	2.6417	2.1556	3.2279	2.7225	2.0698		2.4610	3.9290	3.0628	3.6221	1.7793	4.0010	2.4606
H8	2.6417	1.0983	3.2279	2.1556	2.7225	2.0698	2.4610		3.0628	3.9290	1.7793	3.6221	2.4606	4.0010
H9	3.2279	2.1556	2.6417	1.0983	2.0698	2.7225	3.9290	3.0628		2.4610	2.4606	4.0010	1.7793	3.6221
H10	2.1556	3.2279	1.0983	2.6417	2.0698	2.7225	3.0628	3.9290	2.4610		4.0010	2.4606	3.6221	1.7793
H11	3.2674	1.0903	3.7648	2.1648	3.3654	2.0265	3.6221	1.7793	2.4606	4.0010		4.0446	2.5597	4.7865
H12	1.0903	3.2674	2.1648	3.7648	3.3654	2.0265	1.7793	3.6221	4.0010	2.4606	4.0446		4.7865	2.5597
H13	3.7648	2.1648	3.2674	1.0903	2.0265	3.3654	4.0010	2.4606	1.7793	3.6221	2.5597	4.7865		4.0446
H14	2.1648	3.7648	1.0903	3.2674	2.0265	3.3654	2.4606	4.0010	3.6221	1.7793	4.7865	2.5597	4.0446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.713	C1	C3	H10	109.752
C1	C3	H14	110.958	C1	O6	C2	111.147
C2	C4	O5	110.713	C2	C4	H9	109.752
C2	C4	H13	110.958	C3	C1	O6	110.713
C3	C1	H7	109.752	C3	C1	H12	110.958
C3	O5	C4	111.147	C4	C2	O6	110.713
C4	C2	H8	109.752	C4	C2	H11	110.958
O5	C3	H10	109.769	O5	C3	H14	106.805
O5	C4	H9	109.769	O5	C4	H13	106.805
O6	C1	H7	109.769	O6	C1	H12	106.805
O6	C2	H8	109.769	O6	C2	H11	106.805
H7	C1	H12	108.782	H8	C2	H11	108.782
H9	C4	H13	108.782	H10	C3	H14	108.782

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	0.048
2	C	0.048
3	C	0.048
4	C	0.048
5	O	-0.675
6	O	-0.675
7	H	0.146
8	H	0.146
9	H	0.146
10	H	0.146
11	H	0.144
12	H	0.144
13	H	0.144
14	H	0.144

	x	y	z
x	7.655	-0.061	0.000
y	-0.061	8.089	0.000
z	0.000	0.000	9.496

<r²>	140.277
(<r²>)^1/2	11.844

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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