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	hartrees
Energy at 0K	-305.833338
Energy at 298.15K	-305.844442
HF Energy	-305.833338
Nuclear repulsion energy	260.965154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3113	2949	0.00
2	A_g	3051	2889	0.00
3	A_g	1545	1463	0.00
4	A_g	1437	1362	0.00
5	A_g	1330	1260	0.00
6	A_g	1151	1090	0.00
7	A_g	1020	966	0.00
8	A_g	856	811	0.00
9	A_g	433	410	0.00
10	A_g	393	372	0.00
11	A_u	3111	2946	28.23
12	A_u	3046	2886	33.61
13	A_u	1525	1445	0.20
14	A_u	1405	1331	25.17
15	A_u	1290	1221	26.05
16	A_u	1147	1086	111.45
17	A_u	1111	1052	0.59
18	A_u	894	847	13.47
19	A_u	219	208	2.42
20	B_g	3118	2953	0.00
21	B_g	3051	2890	0.00
22	B_g	1526	1445	0.00
23	B_g	1382	1309	0.00
24	B_g	1250	1184	0.00
25	B_g	1138	1078	0.00
26	B_g	879	832	0.00
27	B_g	464	439	0.00
28	B_u	3120	2955	47.91
29	B_u	3054	2893	74.00
30	B_u	1539	1458	17.15
31	B_u	1441	1365	0.47
32	B_u	1328	1258	5.25
33	B_u	1080	1023	10.99
34	B_u	867	821	42.40
35	B_u	587	556	18.28
36	B_u	278	263	28.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.765	1.191
C2	0.000	0.765	-1.191
C3	0.000	-0.765	1.191
C4	0.000	-0.765	-1.191
O5	-0.689	-1.251	0.000
O6	0.689	1.251	0.000
H7	-1.039	1.120	1.201
H8	-1.039	1.120	-1.201
H9	1.039	-1.120	-1.201
H10	1.039	-1.120	1.201
H11	0.543	1.165	-2.049
H12	0.543	1.165	2.049
H13	-0.543	-1.165	-2.049
H14	-0.543	-1.165	2.049

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3824	1.5291	2.8308	2.4408	1.4598	1.0983	2.6322	3.2177	2.1521	3.3102	1.0917	3.8106	2.1807
C2	2.3824		2.8308	1.5291	2.4408	1.4598	2.6322	1.0983	2.1521	3.2177	1.0917	3.3102	2.1807	3.8106
C3	1.5291	2.8308		2.3824	1.4598	2.4408	2.1521	3.2177	2.6322	1.0983	3.8106	2.1807	3.3102	1.0917
C4	2.8308	1.5291	2.3824		1.4598	2.4408	3.2177	2.1521	1.0983	2.6322	2.1807	3.8106	1.0917	3.3102
O5	2.4408	2.4408	1.4598	1.4598		2.8572	2.6810	2.6810	2.1088	2.1088	3.3997	3.3997	2.0565	2.0565
O6	1.4598	1.4598	2.4408	2.4408	2.8572		2.1088	2.1088	2.6810	2.6810	2.0565	2.0565	3.3997	3.3997
H7	1.0983	2.6322	2.1521	3.2177	2.6810	2.1088		2.4019	3.8867	3.0557	3.6152	1.7957	4.0043	2.4878
H8	2.6322	1.0983	3.2177	2.1521	2.6810	2.1088	2.4019		3.0557	3.8867	1.7957	3.6152	2.4878	4.0043
H9	3.2177	2.1521	2.6322	1.0983	2.1088	2.6810	3.8867	3.0557		2.4019	2.4878	4.0043	1.7957	3.6152
H10	2.1521	3.2177	1.0983	2.6322	2.1088	2.6810	3.0557	3.8867	2.4019		4.0043	2.4878	3.6152	1.7957
H11	3.3102	1.0917	3.8106	2.1807	3.3997	2.0565	3.6152	1.7957	2.4878	4.0043		4.0990	2.5709	4.8385
H12	1.0917	3.3102	2.1807	3.8106	3.3997	2.0565	1.7957	3.6152	4.0043	2.4878	4.0990		4.8385	2.5709
H13	3.8106	2.1807	3.3102	1.0917	2.0565	3.3997	4.0043	2.4878	1.7957	3.6152	2.5709	4.8385		4.0990
H14	2.1807	3.8106	1.0917	3.3102	2.0565	3.3997	2.4878	4.0043	3.6152	1.7957	4.8385	2.5709	4.0990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	109.478	C1	C3	H10	108.884
C1	C3	H14	111.535	C1	O6	C2	109.371
C2	C4	O5	109.478	C2	C4	H9	108.884
C2	C4	H13	111.535	C3	C1	O6	109.478
C3	C1	H7	108.884	C3	C1	H12	111.535
C3	O5	C4	109.371	C4	C2	O6	109.478
C4	C2	H8	108.884	C4	C2	H11	111.535
O5	C3	H10	110.248	O5	C3	H14	106.521
O5	C4	H9	110.248	O5	C4	H13	106.521
O6	C1	H7	110.248	O6	C1	H12	106.521
O6	C2	H8	110.248	O6	C2	H11	106.521
H7	C1	H12	110.157	H8	C2	H11	110.157
H9	C4	H13	110.157	H10	C3	H14	110.157

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

using model chemistry: M06-2X/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
1	C	-0.164
2	C	-0.164
3	C	-0.164
4	C	-0.164
5	O	-0.502
6	O	-0.502
7	H	0.200
8	H	0.200
9	H	0.200
10	H	0.200
11	H	0.216
12	H	0.216
13	H	0.216
14	H	0.216

	x	y	z
x	5.705	-0.072	0.000
y	-0.072	5.791	0.000
z	0.000	0.000	7.856

<r²>	142.134
(<r²>)^1/2	11.922

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

using model chemistry: M06-2X/3-21G*

States and conformations

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