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	hartrees
Energy at 0K	-342.155695
Energy at 298.15K
HF Energy	-341.538908
Nuclear repulsion energy	259.710920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3237	3118	7.47
2	A₁	3010	2899	209.52
3	A₁	1532	1475	7.90
4	A₁	1209	1164	9.48
5	A₁	900	866	77.83
6	A₁	674	650	1.31
7	A₁	422	406	27.31
8	A₂	1390	1339	0.00
9	A₂	1209	1165	0.00
10	A₂	875	843	0.00
11	E	3234	3115	19.20
11	E	3234	3115	19.20
12	E	3000	2890	29.25
12	E	3000	2890	29.25
13	E	1517	1461	0.27
13	E	1517	1461	0.27
14	E	1430	1377	14.86
14	E	1430	1377	14.86
15	E	1289	1242	0.43
15	E	1289	1242	0.43
16	E	1126	1085	116.07
16	E	1126	1085	116.07
17	E	1012	975	131.38
17	E	1012	975	131.38
18	E	834	803	47.62
18	E	834	803	47.62
19	E	479	462	14.96
19	E	479	462	14.96
20	E	273	263	0.11
20	E	273	263	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.395	0.193
C2	-1.208	-0.698	0.193
C3	1.208	-0.698	0.193
O4	-1.218	0.703	-0.274
O5	1.218	0.703	-0.274
O6	0.000	-1.406	-0.274
H7	0.000	2.384	-0.269
H8	0.000	1.428	1.303
H9	-2.065	-1.192	-0.269
H10	-1.236	-0.714	1.303
H11	2.065	-1.192	-0.269
H12	1.236	-0.714	1.303

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.4167	2.4167	1.4768	1.4768	2.8404	1.0920	1.1105	3.3427	2.6850	3.3427	2.6850
C2	2.4167		2.4167	1.4768	2.8404	1.4768	3.3427	2.6850	1.0920	1.1105	3.3427	2.6850
C3	2.4167	2.4167		2.8404	1.4768	1.4768	3.3427	2.6850	3.3427	2.6850	1.0920	1.1105
O4	1.4768	1.4768	2.8404		2.4359	2.4359	2.0761	2.1205	2.0761	2.1205	3.7908	3.2435
O5	1.4768	2.8404	1.4768	2.4359		2.4359	2.0761	2.1205	3.7908	3.2435	2.0761	2.1205
O6	2.8404	1.4768	1.4768	2.4359	2.4359		3.7908	3.2435	2.0761	2.1205	2.0761	2.1205
H7	1.0920	3.3427	3.3427	2.0761	2.0761	3.7908		1.8407	4.1300	3.6880	4.1300	3.6880
H8	1.1105	2.6850	2.6850	2.1205	2.1205	3.2435	1.8407		3.6880	2.4729	3.6880	2.4729
H9	3.3427	1.0920	3.3427	2.0761	3.7908	2.0761	4.1300	3.6880		1.8407	4.1300	3.6880
H10	2.6850	1.1105	2.6850	2.1205	3.2435	2.1205	3.6880	2.4729	1.8407		3.6880	2.4729
H11	3.3427	3.3427	1.0920	3.7908	2.0761	2.0761	4.1300	3.6880	4.1300	3.6880		1.8407
H12	2.6850	2.6850	1.1105	3.2435	2.1205	2.1205	3.6880	2.4729	3.6880	2.4729	1.8407

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.818	C1	O5	C3	109.818
C2	O6	C3	109.818	O4	C1	O5	111.124
O4	C1	H7	106.887	O4	C1	H8	109.272
O4	C2	O6	111.124	O4	C2	H9	106.887
O4	C2	H10	109.272	O5	C1	H7	106.887
O5	C1	H8	109.272	O5	C3	O6	111.124
O5	C3	H11	106.887	O5	C3	H12	109.272
O6	C2	H9	106.887	O6	C2	H10	109.272
O6	C3	H11	106.887	O6	C3	H12	109.272
H7	C1	H8	113.385	H9	C2	H10	113.385
H11	C3	H12	113.385

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

using model chemistry: MP2/LANL2DZ

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: MP2/LANL2DZ

States and conformations

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