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	hartrees
Energy at 0K	-343.019398
Energy at 298.15K
HF Energy	-341.799816
Nuclear repulsion energy	272.183298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3197	3197	6.31
2	A₁	3012	3012	153.38
3	A₁	1561	1561	4.14
4	A₁	1281	1281	24.29
5	A₁	1024	1024	74.63
6	A₁	784	784	1.01
7	A₁	475	475	19.33
8	A₂	1438	1438	0.00
9	A₂	1286	1286	0.00
10	A₂	1068	1068	0.00
11	E	3193	3193	27.91
11	E	3193	3193	27.91
12	E	2998	2998	18.62
12	E	2998	2998	18.62
13	E	1541	1541	1.30
13	E	1541	1541	1.30
14	E	1482	1482	27.51
14	E	1482	1482	27.51
15	E	1368	1368	3.07
15	E	1368	1368	3.07
16	E	1244	1244	251.67
16	E	1244	1244	251.67
17	E	1116	1116	37.81
17	E	1116	1116	37.81
18	E	1004	1004	36.35
18	E	1004	1004	36.35
19	E	544	544	8.32
19	E	544	544	8.33
20	E	301	301	0.11
20	E	301	301	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.321	0.180
C2	-1.144	-0.661	0.180
C3	1.144	-0.661	0.180
O4	-1.156	0.668	-0.265
O5	1.156	0.668	-0.265
O6	0.000	-1.335	-0.265
H7	0.000	2.319	-0.241
H8	0.000	1.361	1.278
H9	-2.009	-1.160	-0.241
H10	-1.178	-0.680	1.278
H11	2.009	-1.160	-0.241
H12	1.178	-0.680	1.278

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2883	2.2883	1.4008	1.4008	2.6935	1.0833	1.0990	3.2197	2.5692	3.2197	2.5692
C2	2.2883		2.2883	1.4008	2.6935	1.4008	3.2197	2.5692	1.0833	1.0990	3.2197	2.5692
C3	2.2883	2.2883		2.6935	1.4008	1.4008	3.2197	2.5692	3.2197	2.5692	1.0833	1.0990
O4	1.4008	1.4008	2.6935		2.3129	2.3129	2.0164	2.0491	2.0164	2.0491	3.6548	3.1064
O5	1.4008	2.6935	1.4008	2.3129		2.3129	2.0164	2.0491	3.6548	3.1064	2.0164	2.0491
O6	2.6935	1.4008	1.4008	2.3129	2.3129		3.6548	3.1064	2.0165	2.0491	2.0165	2.0491
H7	1.0833	3.2197	3.2197	2.0164	2.0164	3.6548		1.7963	4.0173	3.5629	4.0173	3.5629
H8	1.0990	2.5692	2.5692	2.0491	2.0491	3.1064	1.7963		3.5629	2.3568	3.5629	2.3568
H9	3.2197	1.0833	3.2197	2.0164	3.6548	2.0165	4.0173	3.5629		1.7963	4.0173	3.5629
H10	2.5692	1.0990	2.5692	2.0491	3.1064	2.0491	3.5629	2.3568	1.7963		3.5629	2.3568
H11	3.2197	3.2197	1.0833	3.6548	2.0164	2.0165	4.0173	3.5629	4.0173	3.5629		1.7963
H12	2.5692	2.5692	1.0990	3.1064	2.0491	2.0491	3.5629	2.3568	3.5629	2.3568	1.7963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.527	C1	O5	C3	109.527
C2	O6	C3	109.527	O4	C1	O5	111.288
O4	C1	H7	107.852	O4	C1	H8	109.520
O4	C2	O6	111.288	O4	C2	H9	107.852
O4	C2	H10	109.520	O5	C1	H7	107.852
O5	C1	H8	109.520	O5	C3	O6	111.288
O5	C3	H11	107.852	O5	C3	H12	109.520
O6	C2	H9	107.852	O6	C2	H10	109.520
O6	C3	H11	107.852	O6	C3	H12	109.520
H7	C1	H8	110.791	H9	C2	H10	110.791
H11	C3	H12	110.791

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

using model chemistry: CCD/Def2TZVPP

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/Def2TZVPP

States and conformations

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