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	hartrees
Energy at 0K	-342.783334
Energy at 298.15K
HF Energy	-341.787445
Nuclear repulsion energy	274.471631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3294	3052	7.93
2	A₁	3113	2884	173.73
3	A₁	1624	1505	3.74
4	A₁	1330	1232	31.51
5	A₁	1069	990	82.19
6	A₁	823	763	1.30
7	A₁	475	440	21.15
8	A₂	1491	1382	0.00
9	A₂	1336	1238	0.00
10	A₂	1130	1047	0.00
11	E	3290	3048	33.38
11	E	3290	3048	33.38
12	E	3096	2869	22.20
12	E	3096	2869	22.20
13	E	1604	1486	1.16
13	E	1604	1486	1.16
14	E	1542	1429	35.60
14	E	1542	1429	35.60
15	E	1419	1315	5.30
15	E	1419	1315	5.30
16	E	1309	1212	292.02
16	E	1309	1212	292.03
17	E	1162	1077	34.86
17	E	1162	1077	34.87
18	E	1052	974	35.56
18	E	1052	974	35.53
19	E	567	525	8.83
19	E	567	525	8.84
20	E	301	279	0.15
20	E	301	279	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.315	0.174
C2	-1.139	-0.658	0.174
C3	1.139	-0.658	0.174
O4	-1.145	0.661	-0.256
O5	1.145	0.661	-0.256
O6	0.000	-1.322	-0.256
H7	0.000	2.301	-0.255
H8	0.000	1.375	1.263
H9	-1.993	-1.151	-0.255
H10	-1.191	-0.687	1.263
H11	1.993	-1.151	-0.255
H12	1.191	-0.687	1.263

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2783	2.2783	1.3871	1.3871	2.6721	1.0751	1.0903	3.1996	2.5717	3.1996	2.5717
C2	2.2783		2.2783	1.3871	2.6721	1.3871	3.1996	2.5717	1.0751	1.0903	3.1996	2.5717
C3	2.2783	2.2783		2.6721	1.3871	1.3871	3.1996	2.5717	3.1996	2.5717	1.0751	1.0903
O4	1.3871	1.3871	2.6721		2.2894	2.2894	2.0004	2.0317	2.0004	2.0317	3.6232	3.0950
O5	1.3871	2.6721	1.3871	2.2894		2.2894	2.0004	2.0317	3.6232	3.0950	2.0004	2.0317
O6	2.6721	1.3871	1.3871	2.2894	2.2894		3.6232	3.0950	2.0004	2.0317	2.0004	2.0317
H7	1.0751	3.1996	3.1996	2.0004	2.0004	3.6232		1.7779	3.9861	3.5570	3.9861	3.5570
H8	1.0903	2.5717	2.5717	2.0317	2.0317	3.0950	1.7779		3.5570	2.3811	3.5570	2.3811
H9	3.1996	1.0751	3.1996	2.0004	3.6232	2.0004	3.9861	3.5570		1.7779	3.9861	3.5570
H10	2.5717	1.0903	2.5717	2.0317	3.0950	2.0317	3.5570	2.3811	1.7779		3.5570	2.3811
H11	3.1996	3.1996	1.0751	3.6232	2.0004	2.0004	3.9861	3.5570	3.9861	3.5570		1.7779
H12	2.5717	2.5717	1.0903	3.0950	2.0317	2.0317	3.5570	2.3811	3.5570	2.3811	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	110.422	C1	O5	C3	110.422
C2	O6	C3	110.422	O4	C1	O5	111.232
O4	C1	H7	108.000	O4	C1	H8	109.605
O4	C2	O6	111.232	O4	C2	H9	108.000
O4	C2	H10	109.605	O5	C1	H7	108.000
O5	C1	H8	109.605	O5	C3	O6	111.232
O5	C3	H11	108.000	O5	C3	H12	109.605
O6	C2	H9	108.000	O6	C2	H10	109.605
O6	C3	H11	108.000	O6	C3	H12	109.605
H7	C1	H8	110.373	H9	C2	H10	110.373
H11	C3	H12	110.373

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

using model chemistry: CID/cc-pVTZ

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: CID/cc-pVTZ

States and conformations

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