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	hartrees
Energy at 0K	-342.825161
Energy at 298.15K
HF Energy	-341.775097
Nuclear repulsion energy	271.614066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3212	3045	7.10
2	A₁	3018	2861	166.24
3	A₁	1572	1490	2.91
4	A₁	1292	1225	24.72
5	A₁	1026	973	81.54
6	A₁	791	750	0.88
7	A₁	490	464	19.09
8	A₂	1460	1384	0.00
9	A₂	1304	1236	0.00
10	A₂	1067	1012	0.00
11	E	3209	3042	29.75
11	E	3209	3042	29.75
12	E	3003	2847	19.01
12	E	3003	2847	19.01
13	E	1554	1473	2.12
13	E	1554	1473	2.12
14	E	1514	1436	37.71
14	E	1514	1436	37.71
15	E	1385	1313	2.31
15	E	1385	1313	2.31
16	E	1247	1182	233.40
16	E	1247	1182	233.40
17	E	1124	1065	53.34
17	E	1124	1065	53.34
18	E	1000	948	37.46
18	E	1000	948	37.46
19	E	547	519	7.65
19	E	547	519	7.65
20	E	317	300	0.31
20	E	317	300	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.323	0.181
C2	-1.146	-0.662	0.181
C3	1.146	-0.662	0.181
O4	-1.159	0.669	-0.266
O5	1.159	0.669	-0.266
O6	0.000	-1.338	-0.266
H7	0.000	2.323	-0.240
H8	0.000	1.364	1.282
H9	-2.012	-1.161	-0.240
H10	-1.181	-0.682	1.282
H11	2.012	-1.161	-0.240
H12	1.181	-0.682	1.282

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2916	2.2916	1.4040	1.4040	2.6987	1.0850	1.1014	3.2244	2.5741	3.2244	2.5741
C2	2.2916		2.2916	1.4040	2.6988	1.4040	3.2244	2.5741	1.0850	1.1014	3.2244	2.5741
C3	2.2916	2.2916		2.6988	1.4040	1.4040	3.2244	2.5741	3.2244	2.5741	1.0850	1.1014
O4	1.4040	1.4040	2.6988		2.3180	2.3180	2.0195	2.0550	2.0195	2.0550	3.6611	3.1142
O5	1.4040	2.6988	1.4040	2.3180		2.3180	2.0195	2.0550	3.6611	3.1142	2.0195	2.0550
O6	2.6987	1.4040	1.4040	2.3180	2.3180		3.6611	3.1142	2.0195	2.0550	2.0195	2.0550
H7	1.0850	3.2244	3.2244	2.0195	2.0195	3.6611		1.7992	4.0231	3.5693	4.0231	3.5693
H8	1.1014	2.5741	2.5741	2.0550	2.0550	3.1142	1.7992		3.5693	2.3621	3.5693	2.3621
H9	3.2244	1.0850	3.2244	2.0195	3.6611	2.0195	4.0231	3.5693		1.7992	4.0231	3.5693
H10	2.5741	1.1014	2.5741	2.0550	3.1142	2.0550	3.5693	2.3621	1.7992		3.5693	2.3621
H11	3.2244	3.2244	1.0850	3.6611	2.0195	2.0195	4.0231	3.5693	4.0231	3.5693		1.7992
H12	2.5741	2.5741	1.1014	3.1142	2.0550	2.0550	3.5693	2.3621	3.5693	2.3621	1.7992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.390	C1	O5	C3	109.390
C2	O6	C3	109.390	O4	C1	O5	111.273
O4	C1	H7	107.770	O4	C1	H8	109.624
O4	C2	O6	111.273	O4	C2	H9	107.770
O4	C2	H10	109.624	O5	C1	H7	107.770
O5	C1	H8	109.624	O5	C3	O6	111.273
O5	C3	H11	107.770	O5	C3	H12	109.624
O6	C2	H9	107.770	O6	C2	H10	109.624
O6	C3	H11	107.770	O6	C3	H12	109.624
H7	C1	H8	110.756	H9	C2	H10	110.756
H11	C3	H12	110.756

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

using model chemistry: CCD/TZVP

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: CCD/TZVP

States and conformations

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