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	hartrees
Energy at 0K	-342.662319
Energy at 298.15K
HF Energy	-341.670250
Nuclear repulsion energy	270.147902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	3068	6.26
2	A₁	3057	2872	162.93
3	A₁	1570	1474	3.92
4	A₁	1258	1182	20.99
5	A₁	995	934	78.02
6	A₁	757	711	0.58
7	A₁	481	451	20.20
8	A₂	1425	1338	0.00
9	A₂	1275	1197	0.00
10	A₂	1006	944	0.00
11	E	3265	3066	20.20
11	E	3265	3066	20.20
12	E	3046	2860	20.24
12	E	3046	2860	20.24
13	E	1551	1457	0.46
13	E	1551	1457	0.46
14	E	1467	1378	30.57
14	E	1467	1378	30.57
15	E	1355	1272	1.37
15	E	1355	1272	1.37
16	E	1214	1140	233.47
16	E	1214	1140	233.47
17	E	1099	1032	55.95
17	E	1099	1032	55.95
18	E	967	908	56.24
18	E	967	908	56.24
19	E	524	492	10.12
19	E	524	492	10.12
20	E	306	287	0.14
20	E	306	287	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.330	0.185
C2	-1.152	-0.665	0.185
C3	1.152	-0.665	0.185
O4	-1.167	0.674	-0.270
O5	1.167	0.674	-0.270
O6	0.000	-1.348	-0.270
H7	0.000	2.328	-0.236
H8	0.000	1.355	1.284
H9	-2.016	-1.164	-0.236
H10	-1.174	-0.678	1.284
H11	2.016	-1.164	-0.236
H12	1.174	-0.678	1.284

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3035	2.3035	1.4143	1.4143	2.7163	1.0829	1.0994	3.2340	2.5721	3.2340	2.5721
C2	2.3035		2.3035	1.4143	2.7163	1.4143	3.2340	2.5721	1.0829	1.0994	3.2340	2.5721
C3	2.3035	2.3035		2.7163	1.4143	1.4143	3.2340	2.5721	3.2340	2.5721	1.0829	1.0994
O4	1.4143	1.4143	2.7163		2.3347	2.3347	2.0244	2.0598	2.0244	2.0598	3.6757	3.1182
O5	1.4143	2.7163	1.4143	2.3347		2.3347	2.0244	2.0598	3.6757	3.1182	2.0244	2.0598
O6	2.7163	1.4143	1.4143	2.3347	2.3347		3.6757	3.1182	2.0244	2.0598	2.0244	2.0598
H7	1.0829	3.2340	3.2340	2.0244	2.0244	3.6757		1.8045	4.0315	3.5665	4.0315	3.5665
H8	1.0994	2.5721	2.5721	2.0598	2.0598	3.1182	1.8045		3.5665	2.3474	3.5665	2.3474
H9	3.2340	1.0829	3.2340	2.0244	3.6757	2.0244	4.0315	3.5665		1.8045	4.0315	3.5665
H10	2.5721	1.0994	2.5721	2.0598	3.1182	2.0598	3.5665	2.3474	1.8045		3.5665	2.3474
H11	3.2340	3.2340	1.0829	3.6757	2.0244	2.0244	4.0315	3.5665	4.0315	3.5665		1.8045
H12	2.5721	2.5721	1.0994	3.1182	2.0598	2.0598	3.5665	2.3474	3.5665	2.3474	1.8045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.051	C1	O5	C3	109.051
C2	O6	C3	109.051	O4	C1	O5	111.260
O4	C1	H7	107.586	O4	C1	H8	109.418
O4	C2	O6	111.260	O4	C2	H9	107.586
O4	C2	H10	109.418	O5	C1	H7	107.586
O5	C1	H8	109.418	O5	C3	O6	111.260
O5	C3	H11	107.586	O5	C3	H12	109.418
O6	C2	H9	107.586	O6	C2	H10	109.418
O6	C3	H11	107.586	O6	C3	H12	109.418
H7	C1	H8	111.562	H9	C2	H10	111.562
H11	C3	H12	111.562

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31+G**

States and conformations

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