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	hartrees
Energy at 0K	-342.606523
Energy at 298.15K
HF Energy	-341.651492
Nuclear repulsion energy	270.085671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	3042	12.40
2	A₁	3003	2860	163.65
3	A₁	1578	1503	4.11
4	A₁	1278	1217	22.91
5	A₁	1011	963	81.31
6	A₁	772	735	0.88
7	A₁	480	457	22.44
8	A₂	1421	1353	0.00
9	A₂	1273	1213	0.00
10	A₂	1045	995	0.00
11	E	3191	3039	33.16
11	E	3191	3039	33.16
12	E	2985	2843	19.64
12	E	2985	2843	19.64
13	E	1557	1483	0.13
13	E	1557	1483	0.13
14	E	1478	1407	39.44
14	E	1478	1407	39.44
15	E	1358	1293	1.81
15	E	1358	1293	1.81
16	E	1231	1172	239.06
16	E	1231	1172	239.06
17	E	1113	1060	45.85
17	E	1113	1060	45.85
18	E	991	944	33.37
18	E	991	944	33.37
19	E	534	509	10.23
19	E	534	509	10.23
20	E	304	290	0.17
20	E	304	290	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.330	0.183
C2	-1.151	-0.665	0.183
C3	1.151	-0.665	0.183
O4	-1.166	0.673	-0.268
O5	1.166	0.673	-0.268
O6	0.000	-1.347	-0.268
H7	0.000	2.333	-0.244
H8	0.000	1.372	1.289
H9	-2.021	-1.167	-0.244
H10	-1.188	-0.686	1.289
H11	2.021	-1.167	-0.244
H12	1.188	-0.686	1.289

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3028	2.3028	1.4122	1.4122	2.7141	1.0906	1.1067	3.2396	2.5877	3.2396	2.5877
C2	2.3028		2.3028	1.4122	2.7141	1.4122	3.2396	2.5877	1.0906	1.1067	3.2396	2.5877
C3	2.3028	2.3028		2.7141	1.4122	1.4122	3.2396	2.5877	3.2396	2.5877	1.0906	1.1067
O4	1.4122	1.4122	2.7141		2.3328	2.3328	2.0287	2.0670	2.0287	2.0670	3.6801	3.1329
O5	1.4122	2.7141	1.4122	2.3328		2.3328	2.0287	2.0670	3.6801	3.1329	2.0287	2.0670
O6	2.7141	1.4122	1.4122	2.3328	2.3328		3.6801	3.1329	2.0287	2.0670	2.0287	2.0670
H7	1.0906	3.2396	3.2396	2.0287	2.0287	3.6801		1.8093	4.0411	3.5882	4.0411	3.5882
H8	1.1067	2.5877	2.5877	2.0670	2.0670	3.1329	1.8093		3.5882	2.3760	3.5882	2.3760
H9	3.2396	1.0906	3.2396	2.0287	3.6801	2.0287	4.0411	3.5882		1.8093	4.0411	3.5882
H10	2.5877	1.1067	2.5877	2.0670	3.1329	2.0670	3.5882	2.3760	1.8093		3.5882	2.3760
H11	3.2396	3.2396	1.0906	3.6801	2.0287	2.0287	4.0411	3.5882	4.0411	3.5882		1.8093
H12	2.5877	2.5877	1.1067	3.1329	2.0670	2.0670	3.5882	2.3760	3.5882	2.3760	1.8093

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.233	C1	O5	C3	109.233
C2	O6	C3	109.233	O4	C1	O5	111.364
O4	C1	H7	107.609	O4	C1	H8	109.690
O4	C2	O6	111.364	O4	C2	H9	107.609
O4	C2	H10	109.691	O5	C1	H7	107.609
O5	C1	H8	109.690	O5	C3	O6	111.364
O5	C3	H11	107.609	O5	C3	H12	109.691
O6	C2	H9	107.609	O6	C2	H10	109.690
O6	C3	H11	107.609	O6	C3	H12	109.690
H7	C1	H8	110.848	H9	C2	H10	110.848
H11	C3	H12	110.848

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

using model chemistry: QCISD/6-31G*

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: QCISD/6-31G*

States and conformations

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