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	hartrees
Energy at 0K	-307.532866
Energy at 298.15K	-307.544071
Nuclear repulsion energy	265.520734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3123	2981	0.00
2	A_g	3003	2867	0.00
3	A_g	1500	1432	0.00
4	A_g	1434	1370	0.00
5	A_g	1339	1279	0.00
6	A_g	1149	1097	0.00
7	A_g	1046	999	0.00
8	A_g	871	832	0.00
9	A_g	428	408	0.00
10	A_g	418	399	0.00
11	A_u	3121	2980	87.67
12	A_u	2997	2861	47.03
13	A_u	1483	1416	0.11
14	A_u	1400	1337	28.37
15	A_u	1292	1233	55.29
16	A_u	1188	1134	169.86
17	A_u	1111	1061	2.49
18	A_u	910	869	14.57
19	A_u	251	240	1.10
20	B_g	3121	2980	0.00
21	B_g	3007	2871	0.00
22	B_g	1480	1414	0.00
23	B_g	1358	1297	0.00
24	B_g	1244	1188	0.00
25	B_g	1177	1124	0.00
26	B_g	870	830	0.00
27	B_g	482	460	0.00
28	B_u	3122	2981	52.35
29	B_u	3011	2875	161.62
30	B_u	1493	1425	12.81
31	B_u	1414	1350	4.95
32	B_u	1327	1267	11.30
33	B_u	1073	1024	10.31
34	B_u	919	877	67.11
35	B_u	597	570	13.20
36	B_u	273	261	18.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.758	1.159
C2	0.000	0.758	-1.159
C3	0.000	-0.758	1.159
C4	0.000	-0.758	-1.159
O5	-0.643	-1.252	0.000
O6	0.643	1.252	0.000
H7	-1.039	1.122	1.200
H8	-1.039	1.122	-1.200
H9	1.039	-1.122	-1.200
H10	1.039	-1.122	1.200
H11	0.545	1.153	-2.020
H12	0.545	1.153	2.020
H13	-0.545	-1.153	-2.020
H14	-0.545	-1.153	2.020

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3175	1.5162	2.7694	2.4072	1.4140	1.1013	2.6033	3.1903	2.1480	3.2490	1.0928	3.7486	2.1657
C2	2.3175		2.7694	1.5162	2.4072	1.4140	2.6033	1.1013	2.1480	3.1903	1.0928	3.2490	2.1657	3.7486
C3	1.5162	2.7694		2.3175	1.4140	2.4072	2.1480	3.1903	2.6033	1.1013	3.7486	2.1657	3.2490	1.0928
C4	2.7694	1.5162	2.3175		1.4140	2.4072	3.1903	2.1480	1.1013	2.6033	2.1657	3.7486	1.0928	3.2490
O5	2.4072	2.4072	1.4140	1.4140		2.8140	2.6888	2.6888	2.0702	2.0702	3.3573	3.3573	2.0247	2.0247
O6	1.4140	1.4140	2.4072	2.4072	2.8140		2.0702	2.0702	2.6888	2.6888	2.0247	2.0247	3.3573	3.3573
H7	1.1013	2.6033	2.1480	3.1903	2.6888	2.0702		2.4009	3.8874	3.0574	3.5887	1.7833	3.9733	2.4675
H8	2.6033	1.1013	3.1903	2.1480	2.6888	2.0702	2.4009		3.0574	3.8874	1.7833	3.5887	2.4675	3.9733
H9	3.1903	2.1480	2.6033	1.1013	2.0702	2.6888	3.8874	3.0574		2.4009	2.4675	3.9733	1.7833	3.5887
H10	2.1480	3.1903	1.1013	2.6033	2.0702	2.6888	3.0574	3.8874	2.4009		3.9733	2.4675	3.5887	1.7833
H11	3.2490	1.0928	3.7486	2.1657	3.3573	2.0247	3.5887	1.7833	2.4675	3.9733		4.0397	2.5502	4.7773
H12	1.0928	3.2490	2.1657	3.7486	3.3573	2.0247	1.7833	3.5887	3.9733	2.4675	4.0397		4.7773	2.5502
H13	3.7486	2.1657	3.2490	1.0928	2.0247	3.3573	3.9733	2.4675	1.7833	3.5887	2.5502	4.7773		4.0397
H14	2.1657	3.7486	1.0928	3.2490	2.0247	3.3573	2.4675	3.9733	3.5887	1.7833	4.7773	2.5502	4.0397

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.424	C1	C3	H10	109.270
C1	C3	H14	111.176	C1	O6	C2	110.065
C2	C4	O5	110.424	C2	C4	H9	109.270
C2	C4	H13	111.176	C3	C1	O6	110.424
C3	C1	H7	109.270	C3	C1	H12	111.176
C3	O5	C4	110.065	C4	C2	O6	110.424
C4	C2	H8	109.270	C4	C2	H11	111.176
O5	C3	H10	110.161	O5	C3	H14	107.040
O5	C4	H9	110.161	O5	C4	H13	107.040
O6	C1	H7	110.161	O6	C1	H12	107.040
O6	C2	H8	110.161	O6	C2	H11	107.040
H7	C1	H12	108.735	H8	C2	H11	108.735
H9	C4	H13	108.735	H10	C3	H14	108.735

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

using model chemistry: B1B95/6-31G**

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	0.006
2	C	0.006
3	C	0.006
4	C	0.006
5	O	-0.481
6	O	-0.481
7	H	0.111
8	H	0.111
9	H	0.111
10	H	0.111
11	H	0.124
12	H	0.124
13	H	0.124
14	H	0.124

	x	y	z
x	6.378	-0.147	0.000
y	-0.147	6.567	0.000
z	0.000	0.000	8.302

<r²>	138.200
(<r²>)^1/2	11.756

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

using model chemistry: B1B95/6-31G**

States and conformations

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