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	hartrees
Energy at 0K	-305.787434
Energy at 298.15K	-305.798375
HF Energy	-305.787434
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3062	3010	0.00
2	A_g	2955	2905	0.00
3	A_g	1504	1478	0.00
4	A_g	1401	1378	0.00
5	A_g	1292	1270	0.00
6	A_g	1110	1091	0.00
7	A_g	963	946	0.00
8	A_g	799	785	0.00
9	A_g	423	416	0.00
10	A_g	390	383	0.00
11	A_u	3059	3007	81.58
12	A_u	2948	2898	48.16
13	A_u	1489	1464	0.22
14	A_u	1362	1339	27.79
15	A_u	1259	1237	16.37
16	A_u	1070	1051	2.15
17	A_u	1038	1021	119.75
18	A_u	850	835	18.53
19	A_u	222	218	1.78
20	B_g	3060	3008	0.00
21	B_g	2958	2908	0.00
22	B_g	1491	1466	0.00
23	B_g	1341	1319	0.00
24	B_g	1210	1190	0.00
25	B_g	1032	1014	0.00
26	B_g	846	832	0.00
27	B_g	455	447	0.00
28	B_u	3062	3010	69.51
29	B_u	2964	2914	160.32
30	B_u	1500	1474	14.51
31	B_u	1404	1381	0.01
32	B_u	1286	1264	2.31
33	B_u	1047	1029	7.86
34	B_u	807	793	34.44
35	B_u	575	566	14.65
36	B_u	262	257	22.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.767	1.196
C2	0.000	0.767	-1.196
C3	0.000	-0.767	1.196
C4	0.000	-0.767	-1.196
O5	-0.704	-1.275	0.000
O6	0.704	1.275	0.000
H7	-1.046	1.124	1.210
H8	-1.046	1.124	-1.210
H9	1.046	-1.124	-1.210
H10	1.046	-1.124	1.210
H11	0.550	1.166	-2.059
H12	0.550	1.166	2.059
H13	-0.550	-1.166	-2.059
H14	-0.550	-1.166	2.059

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3926	1.5347	2.8425	2.4691	1.4779	1.1049	2.6482	3.2348	2.1614	3.3251	1.0978	3.8256	2.1873
C2	2.3926		2.8425	1.5347	2.4691	1.4779	2.6482	1.1049	2.1614	3.2348	1.0978	3.3251	2.1873	3.8256
C3	1.5347	2.8425		2.3926	1.4779	2.4691	2.1614	3.2348	2.6482	1.1049	3.8256	2.1873	3.3251	1.0978
C4	2.8425	1.5347	2.3926		1.4779	2.4691	3.2348	2.1614	1.1049	2.6482	2.1873	3.8256	1.0978	3.3251
O5	2.4691	2.4691	1.4779	1.4779		2.9122	2.7087	2.7087	2.1327	2.1327	3.4304	3.4304	2.0672	2.0672
O6	1.4779	1.4779	2.4691	2.4691	2.9122		2.1327	2.1327	2.7087	2.7087	2.0672	2.0672	3.4304	3.4304
H7	1.1049	2.6482	2.1614	3.2348	2.7087	2.1327		2.4209	3.9102	3.0707	3.6379	1.8074	4.0223	2.4923
H8	2.6482	1.1049	3.2348	2.1614	2.7087	2.1327	2.4209		3.0707	3.9102	1.8074	3.6379	2.4923	4.0223
H9	3.2348	2.1614	2.6482	1.1049	2.1327	2.7087	3.9102	3.0707		2.4209	2.4923	4.0223	1.8074	3.6379
H10	2.1614	3.2348	1.1049	2.6482	2.1327	2.7087	3.0707	3.9102	2.4209		4.0223	2.4923	3.6379	1.8074
H11	3.3251	1.0978	3.8256	2.1873	3.4304	2.0672	3.6379	1.8074	2.4923	4.0223		4.1173	2.5787	4.8581
H12	1.0978	3.3251	2.1873	3.8256	3.4304	2.0672	1.8074	3.6379	4.0223	2.4923	4.1173		4.8581	2.5787
H13	3.8256	2.1873	3.3251	1.0978	2.0672	3.4304	4.0223	2.4923	1.8074	3.6379	2.5787	4.8581		4.1173
H14	2.1873	3.8256	1.0978	3.3251	2.0672	3.4304	2.4923	4.0223	3.6379	1.8074	4.8581	2.5787	4.1173

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.374	C1	C3	H10	108.132
C1	C3	H14	111.154	C1	O6	C2	110.218
C2	C4	O5	110.374	C2	C4	H9	108.132
C2	C4	H13	111.154	C3	C1	O6	110.374
C3	C1	H7	108.132	C3	C1	H12	111.154
C3	O5	C4	110.218	C4	C2	O6	110.374
C4	C2	H8	108.132	C4	C2	H11	111.154
O5	C3	H10	110.888	O5	C3	H14	107.039
O5	C4	H9	110.888	O5	C4	H13	107.039
O6	C1	H7	110.888	O6	C1	H12	107.039
O6	C2	H8	110.888	O6	C2	H11	107.039
H7	C1	H12	109.267	H8	C2	H11	109.267
H9	C4	H13	109.267	H10	C3	H14	109.267

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

using model chemistry: B97D3/3-21G

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	-0.183
2	C	-0.183
3	C	-0.183
4	C	-0.183
5	O	-0.448
6	O	-0.448
7	H	0.197
8	H	0.197
9	H	0.197
10	H	0.197
11	H	0.210
12	H	0.210
13	H	0.210
14	H	0.210

	x	y	z
x	6.044	-0.047	0.000
y	-0.047	6.258	0.000
z	0.000	0.000	8.384

<r²>	144.034
(<r²>)^1/2	12.001

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

using model chemistry: B97D3/3-21G

States and conformations

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