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	hartrees
Energy at 0K	-305.650481
Energy at 298.15K	-305.661602
HF Energy	-305.650481
Nuclear repulsion energy	261.285638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3146	3031	0.00
2	A_g	3036	2925	0.00
3	A_g	1537	1480	0.00
4	A_g	1436	1384	0.00
5	A_g	1332	1283	0.00
6	A_g	1144	1102	0.00
7	A_g	1020	983	0.00
8	A_g	848	817	0.00
9	A_g	431	415	0.00
10	A_g	400	385	0.00
11	A_u	3143	3027	57.76
12	A_u	3031	2920	34.09
13	A_u	1520	1464	1.18
14	A_u	1400	1348	24.31
15	A_u	1296	1248	22.19
16	A_u	1126	1085	115.53
17	A_u	1100	1060	4.58
18	A_u	897	864	16.60
19	A_u	232	224	2.20
20	B_g	3143	3028	0.00
21	B_g	3042	2930	0.00
22	B_g	1522	1466	0.00
23	B_g	1380	1329	0.00
24	B_g	1248	1202	0.00
25	B_g	1109	1069	0.00
26	B_g	878	846	0.00
27	B_g	468	450	0.00
28	B_u	3146	3030	45.32
29	B_u	3046	2934	121.82
30	B_u	1531	1475	20.18
31	B_u	1441	1388	0.78
32	B_u	1323	1275	3.81
33	B_u	1081	1041	9.77
34	B_u	857	825	39.48
35	B_u	588	567	16.77
36	B_u	269	259	25.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.767	1.187
C2	0.000	-0.767	-1.187
C3	0.000	0.767	1.187
C4	0.000	0.767	-1.187
O5	0.675	1.263	0.000
O6	-0.675	-1.263	0.000
H7	1.047	-1.101	1.206
H8	1.047	-1.101	-1.206
H9	-1.047	1.101	-1.206
H10	-1.047	1.101	1.206
H11	-0.521	-1.155	-2.069
H12	-0.521	-1.155	2.069
H13	0.521	1.155	-2.069
H14	0.521	1.155	2.069

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3738	1.5341	2.8263	2.4461	1.4524	1.0994	2.6336	3.2117	2.1418	3.3198	1.0953	3.8165	2.1782
C2	2.3738		2.8263	1.5341	2.4461	1.4524	2.6336	1.0994	2.1418	3.2117	1.0953	3.3198	2.1782	3.8165
C3	1.5341	2.8263		2.3738	1.4524	2.4461	2.1418	3.2117	2.6336	1.0994	3.8165	2.1782	3.3198	1.0953
C4	2.8263	1.5341	2.3738		1.4524	2.4461	3.2117	2.1418	1.0994	2.6336	2.1782	3.8165	1.0953	3.3198
O5	2.4461	2.4461	1.4524	1.4524		2.8632	2.6799	2.6799	2.1086	2.1086	3.3994	3.3994	2.0772	2.0772
O6	1.4524	1.4524	2.4461	2.4461	2.8632		2.1086	2.1086	2.6799	2.6799	2.0772	2.0772	3.3994	3.3994
H7	1.0994	2.6336	2.1418	3.2117	2.6799	2.1086		2.4128	3.8805	3.0392	3.6315	1.7903	4.0119	2.4724
H8	2.6336	1.0994	3.2117	2.1418	2.6799	2.1086	2.4128		3.0392	3.8805	1.7903	3.6315	2.4724	4.0119
H9	3.2117	2.1418	2.6336	1.0994	2.1086	2.6799	3.8805	3.0392		2.4128	2.4724	4.0119	1.7903	3.6315
H10	2.1418	3.2117	1.0994	2.6336	2.1086	2.6799	3.0392	3.8805	2.4128		4.0119	2.4724	3.6315	1.7903
H11	3.3198	1.0953	3.8165	2.1782	3.3994	2.0772	3.6315	1.7903	2.4724	4.0119		4.1374	2.5346	4.8521
H12	1.0953	3.3198	2.1782	3.8165	3.3994	2.0772	1.7903	3.6315	4.0119	2.4724	4.1374		4.8521	2.5346
H13	3.8165	2.1782	3.3198	1.0953	2.0772	3.3994	4.0119	2.4724	1.7903	3.6315	2.5346	4.8521		4.1374
H14	2.1782	3.8165	1.0953	3.3198	2.0772	3.3994	2.4724	4.0119	3.6315	1.7903	4.8521	2.5346	4.1374

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	109.953	C1	C3	H10	107.694
C1	C3	H14	110.765	C1	O6	C2	109.609
C2	C4	O5	109.953	C2	C4	H9	107.694
C2	C4	H13	110.765	C3	C1	O6	109.953
C3	C1	H7	107.694	C3	C1	H12	110.765
C3	O5	C4	109.609	C4	C2	O6	109.953
C4	C2	H8	107.694	C4	C2	H11	110.765
O5	C3	H10	110.686	O5	C3	H14	108.427
O5	C4	H9	110.686	O5	C4	H13	108.427
O6	C1	H7	110.686	O6	C1	H12	108.427
O6	C2	H8	110.686	O6	C2	H11	108.427
H7	C1	H12	109.320	H8	C2	H11	109.320
H9	C4	H13	109.320	H10	C3	H14	109.320

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

using model chemistry: HSEh1PBE/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	-0.205
2	C	-0.205
3	C	-0.205
4	C	-0.205
5	O	-0.477
6	O	-0.477
7	H	0.215
8	H	0.215
9	H	0.215
10	H	0.215
11	H	0.229
12	H	0.229
13	H	0.229
14	H	0.229

	x	y	z
x	5.849	-0.080	0.000
y	-0.080	5.962	0.000
z	0.000	0.000	7.988

<r²>	141.669
(<r²>)^1/2	11.902

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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