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	hartrees
Energy at 0K	-342.678788
Energy at 298.15K
HF Energy	-341.675681
Nuclear repulsion energy	270.479421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3191	3022	10.35
2	A₁	2992	2834	191.22
3	A₁	1529	1449	2.89
4	A₁	1267	1200	27.41
5	A₁	1012	959	83.90
6	A₁	777	736	1.14
7	A₁	477	451	20.15
8	A₂	1411	1337	0.00
9	A₂	1266	1199	0.00
10	A₂	1050	995	0.00
11	E	3186	3018	37.60
11	E	3186	3018	37.60
12	E	2973	2816	23.03
12	E	2973	2816	23.03
13	E	1512	1432	1.47
13	E	1512	1432	1.47
14	E	1466	1389	47.14
14	E	1466	1389	47.15
15	E	1348	1277	2.85
15	E	1348	1277	2.85
16	E	1228	1163	256.03
16	E	1228	1163	256.03
17	E	1100	1042	32.91
17	E	1100	1042	32.91
18	E	1001	948	28.14
18	E	1001	948	28.14
19	E	541	512	7.95
19	E	541	512	7.95
20	E	302	286	0.22
20	E	302	286	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.324	0.182
C2	-1.147	-0.662	0.182
C3	1.147	-0.662	0.182
O4	-1.165	0.673	-0.268
O5	1.165	0.673	-0.268
O6	0.000	-1.345	-0.268
H7	0.000	2.338	-0.241
H8	0.000	1.365	1.296
H9	-2.024	-1.169	-0.241
H10	-1.182	-0.682	1.296
H11	2.024	-1.169	-0.241
H12	1.182	-0.682	1.296

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2932	2.2932	1.4084	1.4084	2.7066	1.0982	1.1151	3.2390	2.5817	3.2390	2.5817
C2	2.2932		2.2932	1.4084	2.7066	1.4084	3.2390	2.5817	1.0982	1.1151	3.2390	2.5817
C3	2.2932	2.2932		2.7066	1.4084	1.4084	3.2390	2.5817	3.2390	2.5817	1.0982	1.1151
O4	1.4084	1.4084	2.7066		2.3297	2.3297	2.0323	2.0694	2.0323	2.0694	3.6828	3.1290
O5	1.4084	2.7066	1.4084	2.3297		2.3297	2.0323	2.0694	3.6828	3.1290	2.0323	2.0694
O6	2.7066	1.4084	1.4084	2.3297	2.3297		3.6828	3.1290	2.0323	2.0694	2.0323	2.0694
H7	1.0982	3.2390	3.2390	2.0323	2.0323	3.6828		1.8187	4.0490	3.5889	4.0490	3.5889
H8	1.1151	2.5817	2.5817	2.0694	2.0694	3.1290	1.8187		3.5889	2.3642	3.5889	2.3642
H9	3.2390	1.0982	3.2390	2.0323	3.6828	2.0323	4.0490	3.5889		1.8187	4.0490	3.5889
H10	2.5817	1.1151	2.5817	2.0694	3.1290	2.0694	3.5889	2.3642	1.8187		3.5889	2.3642
H11	3.2390	3.2390	1.0982	3.6828	2.0323	2.0323	4.0490	3.5889	4.0490	3.5889		1.8187
H12	2.5817	2.5817	1.1151	3.1290	2.0694	2.0694	3.5889	2.3642	3.5889	2.3642	1.8187

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.005	C1	O5	C3	109.005
C2	O6	C3	109.005	O4	C1	O5	111.603
O4	C1	H7	107.709	O4	C1	H8	109.639
O4	C2	O6	111.603	O4	C2	H9	107.709
O4	C2	H10	109.639	O5	C1	H7	107.709
O5	C1	H8	109.639	O5	C3	O6	111.603
O5	C3	H11	107.709	O5	C3	H12	109.639
O6	C2	H9	107.709	O6	C2	H10	109.639
O6	C3	H11	107.709	O6	C3	H12	109.639
H7	C1	H8	110.512	H9	C2	H10	110.512
H11	C3	H12	110.512

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

using model chemistry: CCSD/cc-pVDZ

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: CCSD/cc-pVDZ

States and conformations

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