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	hartrees
Energy at 0K	-343.121755
Energy at 298.15K
HF Energy	-341.789971
Nuclear repulsion energy	272.153508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	3047	2.68
2	A₁	3014	2867	149.30
3	A₁	1553	1478	6.20
4	A₁	1257	1196	19.98
5	A₁	1003	954	71.68
6	A₁	763	725	0.51
7	A₁	485	461	18.45
8	A₂	1412	1343	0.00
9	A₂	1268	1207	0.00
10	A₂	996	948	0.00
11	E	3200	3044	20.64
11	E	3200	3044	20.64
12	E	3003	2857	17.48
12	E	3003	2857	17.48
13	E	1533	1458	0.96
13	E	1533	1458	0.96
14	E	1445	1374	17.31
14	E	1445	1374	17.31
15	E	1348	1283	1.91
15	E	1348	1283	1.91
16	E	1212	1153	229.35
16	E	1212	1153	229.35
17	E	1097	1044	48.81
17	E	1097	1044	48.81
18	E	973	926	54.30
18	E	973	926	54.30
19	E	530	505	8.54
19	E	530	505	8.54
20	E	307	292	0.04
20	E	307	292	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.317	0.184
C2	-1.140	-0.658	0.184
C3	1.140	-0.658	0.184
O4	-1.159	0.669	-0.270
O5	1.159	0.669	-0.270
O6	0.000	-1.338	-0.270
H7	0.000	2.318	-0.226
H8	0.000	1.332	1.281
H9	-2.007	-1.159	-0.226
H10	-1.154	-0.666	1.281
H11	2.007	-1.159	-0.226
H12	1.154	-0.666	1.281

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2808	2.2808	1.4032	1.4032	2.6937	1.0816	1.0975	3.2134	2.5429	3.2134	2.5429
C2	2.2808		2.2808	1.4032	2.6937	1.4032	3.2134	2.5429	1.0816	1.0975	3.2134	2.5429
C3	2.2808	2.2808		2.6937	1.4032	1.4032	3.2134	2.5429	3.2134	2.5429	1.0816	1.0975
O4	1.4032	1.4032	2.6937		2.3180	2.3180	2.0158	2.0469	2.0158	2.0469	3.6564	3.0883
O5	1.4032	2.6937	1.4032	2.3180		2.3180	2.0158	2.0469	3.6564	3.0883	2.0158	2.0469
O6	2.6937	1.4032	1.4032	2.3180	2.3180		3.6564	3.0883	2.0158	2.0469	2.0158	2.0469
H7	1.0816	3.2134	3.2134	2.0158	2.0158	3.6564		1.8009	4.0145	3.5362	4.0145	3.5362
H8	1.0975	2.5429	2.5429	2.0469	2.0469	3.0883	1.8009		3.5362	2.3070	3.5362	2.3070
H9	3.2134	1.0816	3.2134	2.0158	3.6564	2.0158	4.0145	3.5362		1.8009	4.0145	3.5362
H10	2.5429	1.0975	2.5429	2.0469	3.0883	2.0469	3.5362	2.3070	1.8009		3.5362	2.3070
H11	3.2134	3.2134	1.0816	3.6564	2.0158	2.0158	4.0145	3.5362	4.0145	3.5362		1.8009
H12	2.5429	2.5429	1.0975	3.0883	2.0469	2.0469	3.5362	2.3070	3.5362	2.3070	1.8009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.723	C1	O5	C3	108.723
C2	O6	C3	108.723	O4	C1	O5	111.372
O4	C1	H7	107.732	O4	C1	H8	109.267
O4	C2	O6	111.372	O4	C2	H9	107.732
O4	C2	H10	109.267	O5	C1	H7	107.732
O5	C1	H8	109.267	O5	C3	O6	111.372
O5	C3	H11	107.732	O5	C3	H12	109.267
O6	C2	H9	107.732	O6	C2	H10	109.267
O6	C3	H11	107.732	O6	C3	H12	109.267
H7	C1	H8	111.471	H9	C2	H10	111.471
H11	C3	H12	111.471

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

using model chemistry: MP2=FULL/aug-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: MP2=FULL/aug-cc-pVTZ

States and conformations

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