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	hartrees
Energy at 0K	-307.525999
Energy at 298.15K	-307.537238
HF Energy	-307.152205
Nuclear repulsion energy	264.730742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3115	2988	0.00
2	A_g	3004	2882	0.00
3	A_g	1506	1445	0.00
4	A_g	1429	1371	0.00
5	A_g	1337	1283	0.00
6	A_g	1156	1109	0.00
7	A_g	1034	992	0.00
8	A_g	853	818	0.00
9	A_g	437	419	0.00
10	A_g	419	402	0.00
11	A_u	3113	2986	89.83
12	A_u	2998	2877	49.45
13	A_u	1494	1433	0.75
14	A_u	1399	1342	18.39
15	A_u	1291	1239	38.52
16	A_u	1157	1110	171.24
17	A_u	1114	1068	11.27
18	A_u	902	865	21.63
19	A_u	250	240	0.87
20	B_g	3113	2987	0.00
21	B_g	3010	2887	0.00
22	B_g	1493	1432	0.00
23	B_g	1370	1314	0.00
24	B_g	1246	1195	0.00
25	B_g	1145	1098	0.00
26	B_g	869	833	0.00
27	B_g	490	470	0.00
28	B_u	3114	2988	47.34
29	B_u	3013	2891	159.27
30	B_u	1501	1440	12.23
31	B_u	1419	1362	2.18
32	B_u	1325	1271	10.76
33	B_u	1072	1029	9.41
34	B_u	894	858	67.54
35	B_u	613	588	14.04
36	B_u	266	256	17.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.758	1.167
C2	0.000	0.758	-1.167
C3	0.000	-0.758	1.167
C4	0.000	-0.758	-1.167
O5	-0.640	-1.258	0.000
O6	0.640	1.258	0.000
H7	-1.032	1.125	1.214
H8	-1.032	1.125	-1.214
H9	1.032	-1.125	-1.214
H10	1.032	-1.125	1.214
H11	0.553	1.148	-2.019
H12	0.553	1.148	2.019
H13	-0.553	-1.148	-2.019
H14	-0.553	-1.148	2.019

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3332	1.5165	2.7827	2.4153	1.4210	1.0964	2.6202	3.2059	2.1482	3.2566	1.0884	3.7533	2.1602
C2	2.3332		2.7827	1.5165	2.4153	1.4210	2.6202	1.0964	2.1482	3.2059	1.0884	3.2566	2.1602	3.7533
C3	1.5165	2.7827		2.3332	1.4210	2.4153	2.1482	3.2059	2.6202	1.0964	3.7533	2.1602	3.2566	1.0884
C4	2.7827	1.5165	2.3332		1.4210	2.4153	3.2059	2.1482	1.0964	2.6202	2.1602	3.7533	1.0884	3.2566
O5	2.4153	2.4153	1.4210	1.4210		2.8219	2.7027	2.7027	2.0701	2.0701	3.3595	3.3595	2.0237	2.0237
O6	1.4210	1.4210	2.4153	2.4153	2.8219		2.0701	2.0701	2.7027	2.7027	2.0237	2.0237	3.3595	3.3595
H7	1.0964	2.6202	2.1482	3.2059	2.7027	2.0701		2.4272	3.9009	3.0537	3.6005	1.7785	3.9806	2.4586
H8	2.6202	1.0964	3.2059	2.1482	2.7027	2.0701	2.4272		3.0537	3.9009	1.7785	3.6005	2.4586	3.9806
H9	3.2059	2.1482	2.6202	1.0964	2.0701	2.7027	3.9009	3.0537		2.4272	2.4586	3.9806	1.7785	3.6005
H10	2.1482	3.2059	1.0964	2.6202	2.0701	2.7027	3.0537	3.9009	2.4272		3.9806	2.4586	3.6005	1.7785
H11	3.2566	1.0884	3.7533	2.1602	3.3595	2.0237	3.6005	1.7785	2.4586	3.9806		4.0378	2.5488	4.7749
H12	1.0884	3.2566	2.1602	3.7533	3.3595	2.0237	1.7785	3.6005	3.9806	2.4586	4.0378		4.7749	2.5488
H13	3.7533	2.1602	3.2566	1.0884	2.0237	3.3595	3.9806	2.4586	1.7785	3.6005	2.5488	4.7749		4.0378
H14	2.1602	3.7533	1.0884	3.2566	2.0237	3.3595	2.4586	3.9806	3.6005	1.7785	4.7749	2.5488	4.0378

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.574	C1	C3	H10	109.548
C1	C3	H14	110.979	C1	O6	C2	110.357
C2	C4	O5	110.574	C2	C4	H9	109.548
C2	C4	H13	110.979	C3	C1	O6	110.574
C3	C1	H7	109.548	C3	C1	H12	110.979
C3	O5	C4	110.357	C4	C2	O6	110.574
C4	C2	H8	109.548	C4	C2	H11	110.979
O5	C3	H10	109.958	O5	C3	H14	106.750
O5	C4	H9	109.958	O5	C4	H13	106.750
O6	C1	H7	109.958	O6	C1	H12	106.750
O6	C2	H8	109.958	O6	C2	H11	106.750
H7	C1	H12	108.984	H8	C2	H11	108.984
H9	C4	H13	108.984	H10	C3	H14	108.984

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

using model chemistry: B2PLYP/cc-pVTZ

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	0.014
2	C	0.014
3	C	0.014
4	C	0.014
5	O	-0.345
6	O	-0.345
7	H	0.063
8	H	0.063
9	H	0.063
10	H	0.063
11	H	0.096
12	H	0.096
13	H	0.096
14	H	0.096

	x	y	z
x	7.092	-0.146	0.000
y	-0.146	7.491	0.000
z	0.000	0.000	9.073

<r²>	139.408
(<r²>)^1/2	11.807

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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