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	hartrees
Energy at 0K	-305.867427
Energy at 298.15K	-305.879035
Nuclear repulsion energy	267.698027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	2966	49.79
2	A'	3249	2942	45.43
3	A'	3229	2923	45.73
4	A'	3182	2881	23.22
5	A'	3132	2836	128.56
6	A'	3096	2803	57.66
7	A'	1660	1504	2.86
8	A'	1637	1482	0.72
9	A'	1596	1445	4.58
10	A'	1547	1400	31.99
11	A'	1433	1298	9.38
12	A'	1343	1216	188.12
13	A'	1305	1182	65.54
14	A'	1217	1102	16.29
15	A'	1100	996	40.07
16	A'	990	897	15.78
17	A'	913	827	9.22
18	A'	712	645	4.90
19	A'	530	480	0.46
20	A'	448	406	12.09
21	A'	271	246	2.04
22	A"	3245	2938	62.39
23	A"	3122	2827	23.70
24	A"	1635	1481	4.36
25	A"	1586	1437	23.48
26	A"	1518	1374	1.91
27	A"	1493	1352	1.36
28	A"	1456	1318	1.52
29	A"	1372	1243	50.20
30	A"	1336	1210	0.84
31	A"	1223	1108	96.99
32	A"	1122	1016	39.40
33	A"	1004	909	10.55
34	A"	968	876	0.01
35	A"	498	451	7.97
36	A"	274	248	2.30

Atom	x (Å)	y (Å)	z (Å)
C1	-0.599	-1.212	0.000
O2	0.014	-0.749	1.148
O3	0.014	-0.749	-1.148
C4	0.014	0.648	1.238
C5	0.014	0.648	-1.238
C6	0.668	1.251	0.000
H7	-0.520	-2.289	0.000
H8	-1.653	-0.918	0.000
H9	0.548	0.908	2.142
H10	-1.011	1.012	1.336
H11	0.548	0.908	-2.142
H12	-1.011	1.012	-1.336
H13	1.726	1.006	0.000
H14	0.568	2.333	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3808	1.3808	2.3166	2.3166	2.7696	1.0803	1.0947	3.2249	2.6269	3.2249	2.6269	3.2127	3.7319
O2	1.3808		2.2960	1.4007	2.7650	2.3976	1.9933	2.0309	2.0057	2.0468	3.7229	3.2130	2.7075	3.3358
O3	1.3808	2.2960		2.7650	1.4007	2.3976	1.9933	2.0309	3.7229	3.2130	2.0057	2.0468	2.7075	3.3358
C4	2.3166	1.4007	2.7650		2.4752	1.5243	3.2319	2.6004	1.0825	1.0922	3.4317	2.7939	2.1428	2.1627
C5	2.3166	2.7650	1.4007	2.4752		1.5243	3.2319	2.6004	3.4317	2.7939	1.0825	1.0922	2.1428	2.1627
C6	2.7696	2.3976	2.3976	1.5243	1.5243		3.7343	3.1769	2.1728	2.1595	2.1728	2.1595	1.0858	1.0866
H7	1.0803	1.9933	1.9933	3.2319	3.2319	3.7343		1.7790	3.9943	3.5950	3.9943	3.5950	3.9876	4.7485
H8	1.0947	2.0309	2.0309	2.6004	2.6004	3.1769	1.7790		3.5735	2.4332	3.5735	2.4332	3.8882	3.9371
H9	3.2249	2.0057	3.7229	1.0825	3.4317	2.1728	3.9943	3.5735		1.7589	4.2845	3.8132	2.4466	2.5728
H10	2.6269	2.0468	3.2130	1.0922	2.7939	2.1595	3.5950	2.4332	1.7589		3.8132	2.6717	3.0460	2.4544
H11	3.2249	3.7229	2.0057	3.4317	1.0825	2.1728	3.9943	3.5735	4.2845	3.8132		1.7589	2.4466	2.5728
H12	2.6269	3.2130	2.0468	2.7939	1.0922	2.1595	3.5950	2.4332	3.8132	2.6717	1.7589		3.0460	2.4544
H13	3.2127	2.7075	2.7075	2.1428	2.1428	1.0858	3.9876	3.8882	2.4466	3.0460	2.4466	3.0460		1.7615
H14	3.7319	3.3358	3.3358	2.1627	2.1627	1.0866	4.7485	3.9371	2.5728	2.4544	2.5728	2.4544	1.7615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	112.786	C1	O3	C5	112.786
O2	C1	O3	112.487	O2	C1	H7	107.554
O2	C1	H8	109.709	O2	C4	C6	110.037
O2	C4	H9	107.050	O2	C4	H10	109.763
O3	C1	H7	107.554	O3	C1	H8	109.709
O3	C5	C6	110.037	O3	C5	H11	107.050
O3	C5	H12	109.763	C4	C6	C5	108.566
C4	C6	H13	109.210	C4	C6	H14	110.736
C5	C6	H13	109.210	C5	C6	H14	110.736
C6	C4	H9	111.804	C6	C4	H10	110.149
C6	C5	H11	111.804	C6	C5	H12	110.149
H7	C1	H8	109.760	H9	C4	H10	107.960
H11	C5	H12	107.960	H13	C6	H14	108.356

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

using model chemistry: HF/6-31G(2df,p)

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	0.182
2	O	-0.450
3	O	-0.450
4	C	-0.017
5	C	-0.017
6	C	-0.265
7	H	0.147
8	H	0.097
9	H	0.143
10	H	0.110
11	H	0.143
12	H	0.110
13	H	0.143
14	H	0.125

	x	y	z	Total
	-0.748	1.902	0.000	2.044
CHELPG
AIM
ESP

	x	y	z
x	6.341	0.396	0.000
y	0.396	7.161	0.000
z	0.000	0.000	6.758

<r²>	137.169
(<r²>)^1/2	11.712

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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