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	hartrees
Energy at 0K	-342.857168
Energy at 298.15K
HF Energy	-341.688994
Nuclear repulsion energy	272.073184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3196	3022	8.31
2	A₁	3019	2854	136.35
3	A₁	1564	1479	4.45
4	A₁	1285	1215	22.28
5	A₁	1024	968	68.04
6	A₁	779	737	0.92
7	A₁	486	459	19.08
8	A₂	1433	1355	0.00
9	A₂	1285	1215	0.00
10	A₂	1059	1002	0.00
11	E	3192	3018	30.12
11	E	3192	3018	30.12
12	E	3003	2839	18.24
12	E	3003	2839	18.24
13	E	1543	1459	0.94
13	E	1543	1459	0.94
14	E	1485	1404	30.67
14	E	1485	1404	30.67
15	E	1369	1294	2.16
15	E	1369	1294	2.16
16	E	1241	1173	237.65
16	E	1241	1173	237.65
17	E	1117	1056	34.80
17	E	1117	1056	34.80
18	E	1007	952	29.22
18	E	1007	952	29.22
19	E	541	512	8.34
19	E	541	512	8.34
20	E	308	291	0.12
20	E	308	291	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.318	0.182
C2	-1.141	-0.659	0.182
C3	1.141	-0.659	0.182
O4	-1.157	0.668	-0.268
O5	1.157	0.668	-0.268
O6	0.000	-1.336	-0.268
H7	0.000	2.322	-0.235
H8	0.000	1.355	1.285
H9	-2.011	-1.161	-0.235
H10	-1.173	-0.677	1.285
H11	2.011	-1.161	-0.235
H12	1.173	-0.677	1.285

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2824	2.2824	1.4015	1.4015	2.6920	1.0877	1.1030	3.2190	2.5638	3.2190	2.5638
C2	2.2824		2.2824	1.4015	2.6920	1.4015	3.2190	2.5638	1.0877	1.1030	3.2190	2.5638
C3	2.2824	2.2824		2.6920	1.4015	1.4015	3.2190	2.5638	3.2190	2.5638	1.0877	1.1030
O4	1.4015	1.4015	2.6920		2.3146	2.3146	2.0188	2.0549	2.0188	2.0549	3.6584	3.1072
O5	1.4015	2.6920	1.4015	2.3146		2.3146	2.0188	2.0549	3.6584	3.1072	2.0188	2.0549
O6	2.6920	1.4015	1.4015	2.3146	2.3146		3.6584	3.1072	2.0188	2.0549	2.0188	2.0549
H7	1.0877	3.2190	3.2190	2.0188	2.0188	3.6584		1.8017	4.0217	3.5615	4.0217	3.5615
H8	1.1030	2.5638	2.5638	2.0549	2.0549	3.1072	1.8017		3.5615	2.3469	3.5615	2.3469
H9	3.2190	1.0877	3.2190	2.0188	3.6584	2.0188	4.0217	3.5615		1.8017	4.0217	3.5615
H10	2.5638	1.1030	2.5638	2.0549	3.1072	2.0549	3.5615	2.3469	1.8017		3.5615	2.3469
H11	3.2190	3.2190	1.0877	3.6584	2.0188	2.0188	4.0217	3.5615	4.0217	3.5615		1.8017
H12	2.5638	2.5638	1.1030	3.1072	2.0549	2.0549	3.5615	2.3469	3.5615	2.3469	1.8017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.028	C1	O5	C3	109.028
C2	O6	C3	109.028	O4	C1	O5	111.329
O4	C1	H7	107.723	O4	C1	H8	109.688
O4	C2	O6	111.329	O4	C2	H9	107.723
O4	C2	H10	109.688	O5	C1	H7	107.723
O5	C1	H8	109.688	O5	C3	O6	111.329
O5	C3	H11	107.723	O5	C3	H12	109.688
O6	C2	H9	107.723	O6	C2	H10	109.688
O6	C3	H11	107.723	O6	C3	H12	109.688
H7	C1	H8	110.658	H9	C2	H10	110.658
H11	C3	H12	110.658

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

using model chemistry: CCSD/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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All results from a given calculation for C3H6O3 (1,3,5-Trioxane)

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

States and conformations

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