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	hartrees
Energy at 0K	-342.674972
Energy at 298.15K
HF Energy	-341.670825
Nuclear repulsion energy	270.071238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3243	3028	7.39
2	A₁	3050	2848	165.55
3	A₁	1577	1473	2.75
4	A₁	1272	1188	23.47
5	A₁	1003	937	77.78
6	A₁	769	718	0.83
7	A₁	473	442	21.09
8	A₂	1427	1333	0.00
9	A₂	1277	1193	0.00
10	A₂	1045	976	0.00
11	E	3240	3025	25.45
11	E	3240	3025	25.45
12	E	3035	2834	20.24
12	E	3035	2834	20.24
13	E	1557	1454	0.16
13	E	1557	1454	0.16
14	E	1476	1378	38.83
14	E	1476	1378	38.83
15	E	1359	1269	2.23
15	E	1359	1269	2.23
16	E	1229	1148	245.64
16	E	1229	1148	245.63
17	E	1105	1032	46.17
17	E	1105	1032	46.17
18	E	981	916	44.77
18	E	981	916	44.77
19	E	530	495	9.88
19	E	530	495	9.88
20	E	300	280	0.21
20	E	300	280	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.334	0.183
C2	-1.155	-0.667	0.183
C3	1.155	-0.667	0.183
O4	-1.166	0.673	-0.267
O5	1.166	0.673	-0.267
O6	0.000	-1.346	-0.267
H7	0.000	2.330	-0.246
H8	0.000	1.373	1.282
H9	-2.018	-1.165	-0.246
H10	-1.189	-0.687	1.282
H11	2.018	-1.165	-0.246
H12	1.189	-0.687	1.282

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3102	2.3102	1.4133	1.4133	2.7172	1.0845	1.1004	3.2403	2.5896	3.2403	2.5896
C2	2.3102		2.3102	1.4133	2.7172	1.4133	3.2403	2.5896	1.0845	1.1004	3.2403	2.5896
C3	2.3102	2.3102		2.7172	1.4133	1.4133	3.2403	2.5896	3.2403	2.5896	1.0845	1.1004
O4	1.4133	1.4133	2.7172		2.3313	2.3313	2.0260	2.0614	2.0260	2.0614	3.6760	3.1296
O5	1.4133	2.7172	1.4133	2.3313		2.3313	2.0260	2.0614	3.6760	3.1296	2.0260	2.0614
O6	2.7172	1.4133	1.4133	2.3313	2.3313		3.6760	3.1296	2.0260	2.0614	2.0260	2.0614
H7	1.0845	3.2403	3.2403	2.0260	2.0260	3.6760		1.8031	4.0356	3.5847	4.0356	3.5847
H8	1.1004	2.5896	2.5896	2.0614	2.0614	3.1296	1.8031		3.5847	2.3786	3.5847	2.3786
H9	3.2403	1.0845	3.2403	2.0260	3.6760	2.0260	4.0356	3.5847		1.8031	4.0356	3.5847
H10	2.5896	1.1004	2.5896	2.0614	3.1296	2.0614	3.5847	2.3786	1.8031		3.5847	2.3786
H11	3.2403	3.2403	1.0845	3.6760	2.0260	2.0260	4.0356	3.5847	4.0356	3.5847		1.8031
H12	2.5896	2.5896	1.1004	3.1296	2.0614	2.0614	3.5847	2.3786	3.5847	2.3786	1.8031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.630	C1	O5	C3	109.630
C2	O6	C3	109.630	O4	C1	O5	111.126
O4	C1	H7	107.681	O4	C1	H8	109.552
O4	C2	O6	111.126	O4	C2	H9	107.681
O4	C2	H10	109.552	O5	C1	H7	107.681
O5	C1	H8	109.552	O5	C3	O6	111.126
O5	C3	H11	107.681	O5	C3	H12	109.552
O6	C2	H9	107.681	O6	C2	H10	109.552
O6	C3	H11	107.681	O6	C3	H12	109.552
H7	C1	H8	111.230	H9	C2	H10	111.230
H11	C3	H12	111.230

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

using model chemistry: CCSD/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 C3H6O3 (1,3,5-Trioxane)

using model chemistry: CCSD/6-31+G**

States and conformations

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