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	hartrees
Energy at 0K	-305.600237
Energy at 298.15K	-305.611159
Nuclear repulsion energy	258.691599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3043	3015	0.00
2	A_g	2930	2904	0.00
3	A_g	1481	1467	0.00
4	A_g	1386	1374	0.00
5	A_g	1281	1269	0.00
6	A_g	1097	1087	0.00
7	A_g	973	964	0.00
8	A_g	809	802	0.00
9	A_g	418	415	0.00
10	A_g	388	384	0.00
11	A_u	3040	3013	65.53
12	A_u	2924	2898	41.41
13	A_u	1466	1453	1.08
14	A_u	1346	1334	25.67
15	A_u	1247	1236	17.62
16	A_u	1058	1048	24.80
17	A_u	1050	1040	87.09
18	A_u	856	848	15.81
19	A_u	225	223	1.81
20	B_g	3041	3013	0.00
21	B_g	2936	2909	0.00
22	B_g	1468	1455	0.00
23	B_g	1325	1312	0.00
24	B_g	1199	1188	0.00
25	B_g	1038	1029	0.00
26	B_g	841	833	0.00
27	B_g	448	444	0.00
28	B_u	3043	3015	52.06
29	B_u	2940	2913	141.76
30	B_u	1476	1463	19.32
31	B_u	1386	1374	0.32
32	B_u	1274	1262	2.52
33	B_u	1040	1031	7.88
34	B_u	816	809	32.33
35	B_u	564	559	13.61
36	B_u	262	259	20.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.767	1.193
C2	0.000	0.767	-1.193
C3	0.000	-0.767	1.193
C4	0.000	-0.767	-1.193
O5	-0.707	-1.274	0.000
O6	0.707	1.274	0.000
H7	-1.052	1.123	1.205
H8	-1.052	1.123	-1.205
H9	1.052	-1.123	-1.205
H10	1.052	-1.123	1.205
H11	0.547	1.169	-2.062
H12	0.547	1.169	2.062
H13	-0.547	-1.169	-2.062
H14	-0.547	-1.169	2.062

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3861	1.5337	2.8365	2.4674	1.4767	1.1105	2.6426	3.2295	2.1632	3.3251	1.1027	3.8266	2.1916
C2	2.3861		2.8365	1.5337	2.4674	1.4767	2.6426	1.1105	2.1632	3.2295	1.1027	3.3251	2.1916	3.8266
C3	1.5337	2.8365		2.3861	1.4767	2.4674	2.1632	3.2295	2.6426	1.1105	3.8266	2.1916	3.3251	1.1027
C4	2.8365	1.5337	2.3861		1.4767	2.4674	3.2295	2.1632	1.1105	2.6426	2.1916	3.8266	1.1027	3.3251
O5	2.4674	2.4674	1.4767	1.4767		2.9141	2.7051	2.7051	2.1373	2.1373	3.4342	3.4342	2.0709	2.0709
O6	1.4767	1.4767	2.4674	2.4674	2.9141		2.1373	2.1373	2.7051	2.7051	2.0709	2.0709	3.4342	3.4342
H7	1.1105	2.6426	2.1632	3.2295	2.7051	2.1373		2.4099	3.9090	3.0778	3.6373	1.8143	4.0230	2.4993
H8	2.6426	1.1105	3.2295	2.1632	2.7051	2.1373	2.4099		3.0778	3.9090	1.8143	3.6373	2.4993	4.0230
H9	3.2295	2.1632	2.6426	1.1105	2.1373	2.7051	3.9090	3.0778		2.4099	2.4993	4.0230	1.8143	3.6373
H10	2.1632	3.2295	1.1105	2.6426	2.1373	2.7051	3.0778	3.9090	2.4099		4.0230	2.4993	3.6373	1.8143
H11	3.3251	1.1027	3.8266	2.1916	3.4342	2.0709	3.6373	1.8143	2.4993	4.0230		4.1240	2.5818	4.8655
H12	1.1027	3.3251	2.1916	3.8266	3.4342	2.0709	1.8143	3.6373	4.0230	2.4993	4.1240		4.8655	2.5818
H13	3.8266	2.1916	3.3251	1.1027	2.0709	3.4342	4.0230	2.4993	1.8143	3.6373	2.5818	4.8655		4.1240
H14	2.1916	3.8266	1.1027	3.3251	2.0709	3.4342	2.4993	4.0230	3.6373	1.8143	4.8655	2.5818	4.1240

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.082	C1	C3	H10	108.730
C1	C3	H14	111.410	C1	O6	C2	107.787
C2	C4	O5	110.082	C2	C4	H9	108.730
C2	C4	H13	111.410	C3	C1	O6	110.082
C3	C1	H7	108.730	C3	C1	H12	111.410
C3	O5	C4	107.787	C4	C2	O6	110.082
C4	C2	H8	108.730	C4	C2	H11	111.410
O5	C3	H10	110.605	O5	C3	H14	105.892
O5	C4	H9	110.605	O5	C4	H13	105.892
O6	C1	H7	110.605	O6	C1	H12	105.892
O6	C2	H8	110.605	O6	C2	H11	105.892
H7	C1	H12	110.114	H8	C2	H11	110.114
H9	C4	H13	110.114	H10	C3	H14	110.114

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

using model chemistry: PBEPBE/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	-0.211
2	C	-0.211
3	C	-0.211
4	C	-0.211
5	O	-0.415
6	O	-0.415
7	H	0.203
8	H	0.203
9	H	0.203
10	H	0.203
11	H	0.216
12	H	0.216
13	H	0.216
14	H	0.216

	x	y	z
x	6.092	-0.055	0.000
y	-0.055	6.312	0.000
z	0.000	0.000	8.445

<r²>	144.005
(<r²>)^1/2	12.000

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

using model chemistry: PBEPBE/3-21G

States and conformations

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