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	hartrees
Energy at 0K	-307.680455
Energy at 298.15K	-307.691853
HF Energy	-307.680455
Nuclear repulsion energy	265.898204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3025	27.09
2	A'	3142	3001	25.09
3	A'	3128	2987	26.54
4	A'	3075	2937	17.63
5	A'	2992	2857	106.78
6	A'	2935	2803	82.09
7	A'	1525	1456	5.59
8	A'	1506	1439	0.74
9	A'	1482	1415	7.07
10	A'	1423	1359	16.12
11	A'	1332	1272	6.00
12	A'	1229	1174	123.34
13	A'	1203	1149	76.38
14	A'	1128	1077	12.82
15	A'	1027	981	40.32
16	A'	931	889	12.25
17	A'	860	821	11.12
18	A'	669	639	4.39
19	A'	500	477	0.61
20	A'	445	425	10.21
21	A'	274	262	2.31
22	A"	3140	2998	39.56
23	A"	2986	2851	17.26
24	A"	1511	1443	7.69
25	A"	1451	1386	13.13
26	A"	1396	1333	1.80
27	A"	1377	1315	0.05
28	A"	1344	1284	2.19
29	A"	1265	1208	34.30
30	A"	1242	1186	0.01
31	A"	1102	1053	65.07
32	A"	1047	1000	70.00
33	A"	937	894	25.40
34	A"	912	871	1.13
35	A"	476	454	6.34
36	A"	272	259	2.58

Atom	x (Å)	y (Å)	z (Å)
C1	-0.607	-1.212	0.000
O2	0.015	-0.758	1.162
O3	0.015	-0.758	-1.162
C4	0.015	0.650	1.236
C5	0.015	0.650	-1.236
C6	0.676	1.256	0.000
H7	-0.540	-2.298	0.000
H8	-1.666	-0.892	0.000
H9	0.551	0.924	2.143
H10	-1.015	1.032	1.325
H11	0.551	0.924	-2.143
H12	-1.015	1.032	-1.325
H13	1.735	0.999	0.000
H14	0.575	2.344	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3937	1.3937	2.3201	2.3201	2.7820	1.0873	1.1065	3.2405	2.6383	3.2405	2.6383	3.2209	3.7470
O2	1.3937		2.3240	1.4104	2.7810	2.4179	2.0070	2.0474	2.0205	2.0715	3.7476	3.2329	2.7199	3.3593
O3	1.3937	2.3240		2.7810	1.4104	2.4179	2.0070	2.0474	3.7476	3.2329	2.0205	2.0715	2.7199	3.3593
C4	2.3201	1.4104	2.7810		2.4719	1.5271	3.2443	2.5942	1.0893	1.1014	3.4326	2.7867	2.1471	2.1699
C5	2.3201	2.7810	1.4104	2.4719		1.5271	3.2443	2.5942	3.4326	2.7867	1.0893	1.1014	2.1471	2.1699
C6	2.7820	2.4179	2.4179	1.5271	1.5271		3.7564	3.1778	2.1725	2.1596	2.1725	2.1596	1.0907	1.0918
H7	1.0873	2.0070	2.0070	3.2443	3.2443	3.7564		1.8006	4.0209	3.6150	4.0209	3.6150	4.0057	4.7733
H8	1.1065	2.0474	2.0474	2.5942	2.5942	3.1778	1.8006		3.5790	2.4255	3.5790	2.4255	3.8914	3.9356
H9	3.2405	2.0205	3.7476	1.0893	3.4326	2.1725	4.0209	3.5790		1.7700	4.2867	3.8074	2.4497	2.5707
H10	2.6383	2.0715	3.2329	1.1014	2.7867	2.1596	3.6150	2.4255	1.7700		3.8074	2.6508	3.0529	2.4500
H11	3.2405	3.7476	2.0205	3.4326	1.0893	2.1725	4.0209	3.5790	4.2867	3.8074		1.7700	2.4497	2.5707
H12	2.6383	3.2329	2.0715	2.7867	1.1014	2.1596	3.6150	2.4255	3.8074	2.6508	1.7700		3.0529	2.4500
H13	3.2209	2.7199	2.7199	2.1471	2.1471	1.0907	4.0057	3.8914	2.4497	3.0529	2.4497	3.0529		1.7765
H14	3.7470	3.3593	3.3593	2.1699	2.1699	1.0918	4.7733	3.9356	2.5707	2.4500	2.5707	2.4500	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	111.660	C1	O3	C5	111.660
O2	C1	O3	112.968	O2	C1	H7	107.343
O2	C1	H8	109.413	O2	C4	C6	110.735
O2	C4	H9	107.157	O2	C4	H10	110.514
O3	C1	H7	107.343	O3	C1	H8	109.413
O3	C5	C6	110.735	O3	C5	H11	107.157
O3	C5	H12	110.514	C4	C6	C5	108.064
C4	C6	H13	109.070	C4	C6	H14	110.810
C5	C6	H13	109.070	C5	C6	H14	110.810
C6	C4	H9	111.160	C6	C4	H10	109.426
C6	C5	H11	111.160	C6	C5	H12	109.426
H7	C1	H8	110.319	H9	C4	H10	107.791
H11	C5	H12	107.791	H13	C6	H14	108.979

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

using model chemistry: wB97X-D/TZVP

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	-0.028
2	O	-0.234
3	O	-0.234
4	C	-0.121
5	C	-0.121
6	C	-0.246
7	H	0.137
8	H	0.090
9	H	0.139
10	H	0.111
11	H	0.139
12	H	0.111
13	H	0.128
14	H	0.128

	x	y	z	Total
	-0.761	2.084	0.000	2.218
CHELPG
AIM
ESP

	x	y	z
x	7.275	0.412	0.000
y	0.412	8.047	0.000
z	0.000	0.000	7.693

<r²>	138.623
(<r²>)^1/2	11.774

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

using model chemistry: wB97X-D/TZVP

States and conformations

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