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	hartrees
Energy at 0K	-342.655297
Energy at 298.15K
HF Energy	-341.661155
Nuclear repulsion energy	270.413076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3232	3043	14.07
2	A₁	3042	2864	173.44
3	A₁	1587	1494	3.01
4	A₁	1282	1206	24.85
5	A₁	1011	951	80.88
6	A₁	772	727	1.18
7	A₁	477	449	20.94
8	A₂	1428	1345	0.00
9	A₂	1278	1203	0.00
10	A₂	1045	983	0.00
11	E	3228	3039	36.05
11	E	3228	3039	36.05
12	E	3025	2847	22.24
12	E	3025	2847	22.24
13	E	1567	1475	0.01
13	E	1567	1475	0.01
14	E	1487	1400	46.14
14	E	1487	1400	46.14
15	E	1363	1284	1.92
15	E	1363	1284	1.92
16	E	1232	1160	237.86
16	E	1232	1160	237.86
17	E	1114	1049	46.84
17	E	1114	1049	46.84
18	E	992	934	31.87
18	E	992	934	31.87
19	E	534	503	9.89
19	E	534	503	9.89
20	E	303	285	0.17
20	E	303	285	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.328	0.183
C2	-1.150	-0.664	0.183
C3	1.150	-0.664	0.183
O4	-1.166	0.673	-0.268
O5	1.166	0.673	-0.268
O6	0.000	-1.346	-0.268
H7	0.000	2.329	-0.237
H8	0.000	1.365	1.284
H9	-2.017	-1.164	-0.237
H10	-1.182	-0.683	1.284
H11	2.017	-1.164	-0.237
H12	1.182	-0.683	1.284

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3003	2.3003	1.4115	1.4115	2.7123	1.0852	1.1012	3.2334	2.5791	3.2334	2.5791
C2	2.3003		2.3003	1.4115	2.7123	1.4115	3.2334	2.5791	1.0852	1.1012	3.2334	2.5791
C3	2.3003	2.3003		2.7123	1.4115	1.4115	3.2334	2.5791	3.2334	2.5791	1.0852	1.1012
O4	1.4115	1.4115	2.7123		2.3319	2.3319	2.0250	2.0610	2.0250	2.0610	3.6750	3.1244
O5	1.4115	2.7123	1.4115	2.3319		2.3319	2.0250	2.0610	3.6750	3.1244	2.0250	2.0610
O6	2.7123	1.4115	1.4115	2.3319	2.3319		3.6750	3.1244	2.0250	2.0610	2.0250	2.0610
H7	1.0852	3.2334	3.2334	2.0250	2.0250	3.6750		1.8005	4.0331	3.5747	4.0331	3.5747
H8	1.1012	2.5791	2.5791	2.0610	2.0610	3.1244	1.8005		3.5747	2.3646	3.5747	2.3646
H9	3.2334	1.0852	3.2334	2.0250	3.6750	2.0250	4.0331	3.5747		1.8005	4.0331	3.5747
H10	2.5791	1.1012	2.5791	2.0610	3.1244	2.0610	3.5747	2.3646	1.8005		3.5747	2.3646
H11	3.2334	3.2334	1.0852	3.6750	2.0250	2.0250	4.0331	3.5747	4.0331	3.5747		1.8005
H12	2.5791	2.5791	1.1012	3.1244	2.0610	2.0610	3.5747	2.3646	3.5747	2.3646	1.8005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.144	C1	O5	C3	109.144
C2	O6	C3	109.144	O4	C1	O5	111.389
O4	C1	H7	107.683	O4	C1	H8	109.598
O4	C2	O6	111.389	O4	C2	H9	107.683
O4	C2	H10	109.598	O5	C1	H7	107.683
O5	C1	H8	109.598	O5	C3	O6	111.389
O5	C3	H11	107.683	O5	C3	H12	109.598
O6	C2	H9	107.683	O6	C2	H10	109.598
O6	C3	H11	107.683	O6	C3	H12	109.598
H7	C1	H8	110.866	H9	C2	H10	110.866
H11	C3	H12	110.866

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)