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	hartrees
Energy at 0K	-305.971110
Energy at 298.15K	-305.982161
Nuclear repulsion energy	259.868729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3121	3011	0.00
2	A_g	3017	2911	0.00
3	A_g	1540	1486	0.00
4	A_g	1431	1381	0.00
5	A_g	1322	1275	0.00
6	A_g	1139	1099	0.00
7	A_g	992	957	0.00
8	A_g	825	796	0.00
9	A_g	427	412	0.00
10	A_g	392	378	0.00
11	A_u	3117	3008	67.35
12	A_u	3011	2905	35.86
13	A_u	1525	1472	0.17
14	A_u	1396	1347	28.07
15	A_u	1288	1243	18.13
16	A_u	1098	1060	16.38
17	A_u	1085	1047	106.15
18	A_u	878	847	18.28
19	A_u	227	219	1.90
20	B_g	3118	3008	0.00
21	B_g	3021	2915	0.00
22	B_g	1527	1474	0.00
23	B_g	1377	1329	0.00
24	B_g	1239	1196	0.00
25	B_g	1081	1043	0.00
26	B_g	869	839	0.00
27	B_g	467	451	0.00
28	B_u	3120	3011	54.16
29	B_u	3027	2921	134.14
30	B_u	1535	1482	14.11
31	B_u	1439	1388	0.01
32	B_u	1314	1268	3.49
33	B_u	1070	1033	9.08
34	B_u	832	803	36.73
35	B_u	588	567	16.36
36	B_u	261	252	24.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.765	1.197
C2	0.000	0.765	-1.197
C3	0.000	-0.765	1.197
C4	0.000	-0.765	-1.197
O5	-0.688	-1.264	0.000
O6	0.688	1.264	0.000
H7	-1.039	1.123	1.220
H8	-1.039	1.123	-1.220
H9	1.039	-1.123	-1.220
H10	1.039	-1.123	1.220
H11	0.551	1.164	-2.052
H12	0.551	1.164	2.052
H13	-0.551	-1.164	-2.052
H14	-0.551	-1.164	2.052

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3935	1.5298	2.8407	2.4544	1.4680	1.0997	2.6550	3.2381	2.1554	3.3190	1.0928	3.8182	2.1810
C2	2.3935		2.8407	1.5298	2.4544	1.4680	2.6550	1.0997	2.1554	3.2381	1.0928	3.3190	2.1810	3.8182
C3	1.5298	2.8407		2.3935	1.4680	2.4544	2.1554	3.2381	2.6550	1.0997	3.8182	2.1810	3.3190	1.0928
C4	2.8407	1.5298	2.3935		1.4680	2.4544	3.2381	2.1554	1.0997	2.6550	2.1810	3.8182	1.0928	3.3190
O5	2.4544	2.4544	1.4680	1.4680		2.8790	2.7042	2.7042	2.1193	2.1193	3.4123	3.4123	2.0587	2.0587
O6	1.4680	1.4680	2.4544	2.4544	2.8790		2.1193	2.1193	2.7042	2.7042	2.0587	2.0587	3.4123	3.4123
H7	1.0997	2.6550	2.1554	3.2381	2.7042	2.1193		2.4397	3.9141	3.0607	3.6379	1.7954	4.0218	2.4827
H8	2.6550	1.0997	3.2381	2.1554	2.7042	2.1193	2.4397		3.0607	3.9141	1.7954	3.6379	2.4827	4.0218
H9	3.2381	2.1554	2.6550	1.0997	2.1193	2.7042	3.9141	3.0607		2.4397	2.4827	4.0218	1.7954	3.6379
H10	2.1554	3.2381	1.0997	2.6550	2.1193	2.7042	3.0607	3.9141	2.4397		4.0218	2.4827	3.6379	1.7954
H11	3.3190	1.0928	3.8182	2.1810	3.4123	2.0587	3.6379	1.7954	2.4827	4.0218		4.1035	2.5764	4.8453
H12	1.0928	3.3190	2.1810	3.8182	3.4123	2.0587	1.7954	3.6379	4.0218	2.4827	4.1035		4.8453	2.5764
H13	3.8182	2.1810	3.3190	1.0928	2.0587	3.4123	4.0218	2.4827	1.7954	3.6379	2.5764	4.8453		4.1035
H14	2.1810	3.8182	1.0928	3.3190	2.0587	3.4123	2.4827	4.0218	3.6379	1.7954	4.8453	2.5764	4.1035

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	109.896	C1	C3	H10	109.014
C1	C3	H14	111.444	C1	O6	C2	109.223
C2	C4	O5	109.896	C2	C4	H9	109.014
C2	C4	H13	111.444	C3	C1	O6	109.896
C3	C1	H7	109.014	C3	C1	H12	111.444
C3	O5	C4	109.223	C4	C2	O6	109.896
C4	C2	H8	109.014	C4	C2	H11	111.444
O5	C3	H10	110.434	O5	C3	H14	106.089
O5	C4	H9	110.434	O5	C4	H13	106.089
O6	C1	H7	110.434	O6	C1	H12	106.089
O6	C2	H8	110.434	O6	C2	H11	106.089
H7	C1	H12	109.943	H8	C2	H11	109.943
H9	C4	H13	109.943	H10	C3	H14	109.943

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

using model chemistry: B3LYP/3-21G

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	ESP
1	C	-0.159	0.085
2	C	-0.159	0.085
3	C	-0.159	0.087
4	C	-0.159	0.087
5	O	-0.468	-0.397
6	O	-0.468	-0.396
7	H	0.190	0.054
8	H	0.190	0.054
9	H	0.190	0.054
10	H	0.190	0.054
11	H	0.202	0.059
12	H	0.202	0.059
13	H	0.202	0.058
14	H	0.202	0.058

	x	y	z
x	5.881	-0.058	0.000
y	-0.058	6.003	0.000
z	0.000	0.000	8.125

<r²>	143.162
(<r²>)^1/2	11.965

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

using model chemistry: B3LYP/3-21G

States and conformations

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