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	hartrees
Energy at 0K	-307.591006
Energy at 298.15K	-307.602176
HF Energy	-307.591006
Nuclear repulsion energy	264.016627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3069	3029	30.25
2	A'	3042	3003	32.61
3	A'	3028	2989	31.05
4	A'	2979	2941	26.24
5	A'	2902	2864	122.06
6	A'	2849	2812	88.73
7	A'	1479	1460	4.96
8	A'	1467	1448	0.41
9	A'	1440	1422	4.58
10	A'	1374	1356	11.53
11	A'	1290	1273	5.36
12	A'	1179	1163	31.85
13	A'	1135	1120	110.85
14	A'	1080	1066	48.88
15	A'	977	965	34.71
16	A'	887	876	14.73
17	A'	818	807	14.99
18	A'	635	627	2.77
19	A'	485	478	0.42
20	A'	428	423	9.49
21	A'	260	257	1.85
22	A"	3039	3000	47.15
23	A"	2894	2856	20.55
24	A"	1463	1444	4.49
25	A"	1400	1382	8.40
26	A"	1350	1333	2.13
27	A"	1337	1319	0.08
28	A"	1300	1283	1.51
29	A"	1220	1205	23.42
30	A"	1201	1186	0.00
31	A"	1016	1003	0.26
32	A"	968	956	123.42
33	A"	888	876	34.88
34	A"	866	854	11.79
35	A"	455	449	6.45
36	A"	257	253	1.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.621	-1.211	0.000
O2	0.018	-0.768	1.178
O3	0.018	-0.768	-1.178
C4	0.018	0.662	1.244
C5	0.018	0.662	-1.244
C6	0.682	1.254	0.000
H7	-0.573	-2.301	0.000
H8	-1.673	-0.861	0.000
H9	0.548	0.927	2.162
H10	-1.023	1.023	1.327
H11	0.548	0.927	-2.162
H12	-1.023	1.023	-1.327
H13	1.748	1.003	0.000
H14	0.586	2.347	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4111	1.4111	2.3378	2.3378	2.7885	1.0912	1.1090	3.2580	2.6294	3.2580	2.6294	3.2424	3.7574
O2	1.4111		2.3556	1.4321	2.8126	2.4328	2.0214	2.0627	2.0311	2.0770	3.7829	3.2503	2.7418	3.3786
O3	1.4111	2.3556		2.8126	1.4321	2.4328	2.0214	2.0627	3.7829	3.2503	2.0311	2.0770	2.7418	3.3786
C4	2.3378	1.4321	2.8126		2.4876	1.5293	3.2679	2.5935	1.0930	1.1047	3.4570	2.7966	2.1579	2.1699
C5	2.3378	2.8126	1.4321	2.4876		1.5293	3.2679	2.5935	3.4570	2.7966	1.0930	1.1047	2.1579	2.1699
C6	2.7885	2.4328	2.4328	1.5293	1.5293		3.7704	3.1655	2.1905	2.1729	2.1905	2.1729	1.0952	1.0971
H7	1.0912	2.0214	2.0214	3.2679	3.2679	3.7704		1.8127	4.0442	3.6075	4.0442	3.6075	4.0376	4.7906
H8	1.1090	2.0627	2.0627	2.5935	2.5935	3.1655	1.8127		3.5786	2.3941	3.5786	2.3941	3.8958	3.9237
H9	3.2580	2.0311	3.7829	1.0930	3.4570	2.1905	4.0442	3.5786		1.7821	4.3238	3.8274	2.4736	2.5866
H10	2.6294	2.0770	3.2503	1.1047	2.7966	2.1729	3.6075	2.3941	1.7821		3.8274	2.6535	3.0724	2.4705
H11	3.2580	3.7829	2.0311	3.4570	1.0930	2.1905	4.0442	3.5786	4.3238	3.8274		1.7821	2.4736	2.5866
H12	2.6294	3.2503	2.0770	2.7966	1.1047	2.1729	3.6075	2.3941	3.8274	2.6535	1.7821		3.0724	2.4705
H13	3.2424	2.7418	2.7418	2.1579	2.1579	1.0952	4.0376	3.8958	2.4736	3.0724	2.4736	3.0724		1.7767
H14	3.7574	3.3786	3.3786	2.1699	2.1699	1.0971	4.7906	3.9237	2.5866	2.4705	2.5866	2.4705	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	111.714	C1	O3	C5	111.714
O2	C1	O3	113.098	O2	C1	H7	107.408
O2	C1	H8	109.290	O2	C4	C6	110.787
O2	C4	H9	107.065	O2	C4	H10	110.302
O3	C1	H7	107.408	O3	C1	H8	109.290
O3	C5	C6	110.787	O3	C5	H11	107.065
O3	C5	H12	110.302	C4	C6	C5	108.145
C4	C6	H13	109.092	C4	C6	H14	110.816
C5	C6	H13	109.092	C5	C6	H14	110.816
C6	C4	H9	111.347	C6	C4	H10	109.514
C6	C5	H11	111.347	C6	C5	H12	109.514
H7	C1	H8	110.311	H9	C4	H10	107.759
H11	C5	H12	107.759	H13	C6	H14	108.846

All results from a given calculation for C₄H₈O₂ (1,3-Dioxane)

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.450
2	O	-0.654
3	O	-0.654
4	C	-0.093
5	C	-0.093
6	C	0.123
7	H	0.096
8	H	0.100
9	H	0.103
10	H	0.135
11	H	0.103
12	H	0.135
13	H	0.137
14	H	0.112

	x	y	z	Total
	-0.650	1.917	0.000	2.025
CHELPG
AIM
ESP

	x	y	z
x	8.101	0.473	0.000
y	0.473	9.135	0.000
z	0.000	0.000	8.782

<r²>	140.437
(<r²>)^1/2	11.851

All results from a given calculation for C4H8O2 (1,3-Dioxane)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₈O₂ (1,3-Dioxane)