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	hartrees
Energy at 0K	-343.205903
Energy at 298.15K
HF Energy	-343.205903
Nuclear repulsion energy	269.404808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3060	3029	8.08
2	A₁	2848	2819	171.28
3	A₁	1456	1441	7.81
4	A₁	1203	1190	19.26
5	A₁	963	953	64.07
6	A₁	733	726	0.57
7	A₁	461	456	14.39
8	A₂	1351	1337	0.00
9	A₂	1204	1191	0.00
10	A₂	883	874	0.00
11	E	3057	3025	33.27
11	E	3057	3025	33.26
12	E	2831	2802	25.24
12	E	2831	2802	25.24
13	E	1441	1427	3.80
13	E	1441	1427	3.80
14	E	1394	1379	21.04
14	E	1394	1379	21.04
15	E	1287	1274	0.59
15	E	1287	1274	0.59
16	E	1143	1131	193.24
16	E	1143	1131	193.24
17	E	1049	1038	48.07
17	E	1049	1038	48.07
18	E	936	927	42.92
18	E	936	927	42.92
19	E	515	510	6.71
19	E	515	510	6.71
20	E	297	294	0.02
20	E	297	294	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.326	0.184
C2	-1.148	-0.663	0.184
C3	1.148	-0.663	0.184
O4	-1.172	0.677	-0.271
O5	1.172	0.677	-0.271
O6	0.000	-1.353	-0.271
H7	0.000	2.342	-0.235
H8	0.000	1.358	1.301
H9	-2.028	-1.171	-0.235
H10	-1.176	-0.679	1.301
H11	2.028	-1.171	-0.235
H12	1.176	-0.679	1.301

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2967	2.2967	1.4152	1.4152	2.7179	1.0994	1.1176	3.2444	2.5792	3.2444	2.5792
C2	2.2967		2.2967	1.4152	2.7179	1.4152	3.2444	2.5792	1.0994	1.1176	3.2444	2.5792
C3	2.2967	2.2967		2.7179	1.4152	1.4152	3.2444	2.5792	3.2444	2.5792	1.0994	1.1176
O4	1.4152	1.4152	2.7179		2.3443	2.3443	2.0370	2.0763	2.0370	2.0763	3.6959	3.1347
O5	1.4152	2.7179	1.4152	2.3443		2.3443	2.0370	2.0763	3.6959	3.1347	2.0370	2.0763
O6	2.7179	1.4152	1.4152	2.3443	2.3443		3.6959	3.1347	2.0370	2.0763	2.0370	2.0763
H7	1.0994	3.2444	3.2444	2.0370	2.0370	3.6959		1.8246	4.0570	3.5880	4.0570	3.5880
H8	1.1176	2.5792	2.5792	2.0763	2.0763	3.1347	1.8246		3.5880	2.3526	3.5880	2.3526
H9	3.2444	1.0994	3.2444	2.0370	3.6959	2.0370	4.0570	3.5880		1.8246	4.0570	3.5880
H10	2.5792	1.1176	2.5792	2.0763	3.1347	2.0763	3.5880	2.3526	1.8246		3.5880	2.3526
H11	3.2444	3.2444	1.0994	3.6959	2.0370	2.0370	4.0570	3.5880	4.0570	3.5880		1.8246
H12	2.5792	2.5792	1.1176	3.1347	2.0763	2.0763	3.5880	2.3526	3.5880	2.3526	1.8246

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.472	C1	O5	C3	108.472
C2	O6	C3	108.472	O4	C1	O5	111.837
O4	C1	H7	107.536	O4	C1	H8	109.566
O4	C2	O6	111.837	O4	C2	H9	107.536
O4	C2	H10	109.566	O5	C1	H7	107.536
O5	C1	H8	109.566	O5	C3	O6	111.837
O5	C3	H11	107.536	O5	C3	H12	109.566
O6	C2	H9	107.536	O6	C2	H10	109.566
O6	C3	H11	107.536	O6	C3	H12	109.566
H7	C1	H8	110.772	H9	C2	H10	110.772
H11	C3	H12	110.772

All results from a given calculation for C₃H₆O₃ (1,3,5-Trioxane)

using model chemistry: PBEPBEultrafine/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	-0.039
2	C	-0.039
3	C	-0.039
4	O	-0.188
5	O	-0.188
6	O	-0.188
7	H	0.137
8	H	0.090
9	H	0.137
10	H	0.090
11	H	0.137
12	H	0.090

<r²>	126.934
(<r²>)^1/2	11.266

All results from a given calculation for C3H6O3 (1,3,5-Trioxane)

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

States and conformations

All results from a given calculation for C₃H₆O₃ (1,3,5-Trioxane)