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	hartrees
Energy at 0K	-306.848572
Energy at 298.15K	-306.859983
HF Energy	-305.852314
Nuclear repulsion energy	265.291964

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	3030	25.27
2	A'	3218	2997	26.63
3	A'	3199	2981	24.57
4	A'	3140	2925	20.17
5	A'	3082	2871	102.03
6	A'	3046	2838	66.16
7	A'	1576	1469	3.21
8	A'	1561	1454	0.34
9	A'	1528	1423	5.21
10	A'	1459	1359	23.59
11	A'	1355	1263	6.17
12	A'	1252	1166	106.54
13	A'	1227	1143	82.42
14	A'	1144	1066	11.30
15	A'	1036	965	37.82
16	A'	950	885	9.12
17	A'	874	815	12.67
18	A'	667	622	5.79
19	A'	497	463	0.80
20	A'	445	414	11.33
21	A'	271	252	2.45
22	A"	3215	2995	36.00
23	A"	3076	2866	16.85
24	A"	1558	1452	3.30
25	A"	1486	1384	21.39
26	A"	1436	1338	0.86
27	A"	1412	1316	0.17
28	A"	1374	1280	2.03
29	A"	1295	1207	36.86
30	A"	1263	1177	0.17
31	A"	1150	1071	72.22
32	A"	1073	999	58.57
33	A"	946	882	20.02
34	A"	927	864	0.29
35	A"	469	437	7.91
36	A"	272	253	2.91

Atom	x (Å)	y (Å)	z (Å)
C1	-0.612	-1.212	0.000
O2	0.015	-0.760	1.168
O3	0.015	-0.760	-1.168
C4	0.015	0.658	1.240
C5	0.015	0.658	-1.240
C6	0.680	1.250	0.000
H7	-0.548	-2.294	0.000
H8	-1.667	-0.893	0.000
H9	0.547	0.921	2.150
H10	-1.016	1.026	1.326
H11	0.547	0.921	-2.150
H12	-1.016	1.026	-1.326
H13	1.737	0.989	0.000
H14	0.592	2.337	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4012	1.4012	2.3304	2.3304	2.7809	1.0840	1.1018	3.2434	2.6327	3.2434	2.6327	3.2193	3.7483
O2	1.4012		2.3367	1.4201	2.7950	2.4183	2.0091	2.0523	2.0184	2.0683	3.7580	3.2362	2.7181	3.3602
O3	1.4012	2.3367		2.7950	1.4201	2.4183	2.0091	2.0523	3.7580	3.2362	2.0184	2.0683	2.7181	3.3602
C4	2.3304	1.4201	2.7950		2.4802	1.5264	3.2516	2.6026	1.0864	1.0978	3.4418	2.7894	2.1476	2.1655
C5	2.3304	2.7950	1.4201	2.4802		1.5264	3.2516	2.6026	3.4418	2.7894	1.0864	1.0978	2.1476	2.1655
C6	2.7809	2.4183	2.4183	1.5264	1.5264		3.7512	3.1781	2.1793	2.1637	2.1793	2.1637	1.0893	1.0905
H7	1.0840	2.0091	2.0091	3.2516	3.2516	3.7512		1.7934	4.0204	3.6059	4.0204	3.6059	3.9999	4.7699
H8	1.1018	2.0523	2.0523	2.6026	2.6026	3.1781	1.7934		3.5799	2.4217	3.5799	2.4217	3.8894	3.9418
H9	3.2434	2.0184	3.7580	1.0864	3.4418	2.1793	4.0204	3.5799		1.7697	4.3004	3.8122	2.4587	2.5748
H10	2.6327	2.0683	3.2362	1.0978	2.7894	2.1637	3.6059	2.4217	1.7697		3.8122	2.6513	3.0555	2.4619
H11	3.2434	3.7580	2.0184	3.4418	1.0864	2.1793	4.0204	3.5799	4.3004	3.8122		1.7697	2.4587	2.5748
H12	2.6327	3.2362	2.0683	2.7894	1.0978	2.1637	3.6059	2.4217	3.8122	2.6513	1.7697		3.0555	2.4619
H13	3.2193	2.7181	2.7181	2.1476	2.1476	1.0893	3.9999	3.8894	2.4587	3.0555	2.4587	3.0555		1.7691
H14	3.7483	3.3602	3.3602	2.1655	2.1655	1.0905	4.7699	3.9418	2.5748	2.4619	2.5748	2.4619	1.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	111.376	C1	O3	C5	111.376
O2	C1	O3	112.988	O2	C1	H7	107.192
O2	C1	H8	109.577	O2	C4	C6	110.260
O2	C4	H9	106.516	O2	C4	H10	109.796
O3	C1	H7	107.192	O3	C1	H8	109.577
O3	C5	C6	110.260	O3	C5	H11	106.516
O3	C5	H12	109.796	C4	C6	C5	108.666
C4	C6	H13	109.237	C4	C6	H14	110.586
C5	C6	H13	109.237	C5	C6	H14	110.586
C6	C4	H9	111.940	C6	C4	H10	110.007
C6	C5	H11	111.940	C6	C5	H12	110.007
H7	C1	H8	110.254	H9	C4	H10	108.236
H11	C5	H12	108.236	H13	C6	H14	108.506

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

using model chemistry: MP3=FULL/6-31+G**

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

using model chemistry: MP3=FULL/6-31+G**

States and conformations

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