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	hartrees
Energy at 0K	-342.719174
Energy at 298.15K
HF Energy	-341.700498
Nuclear repulsion energy	268.994300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3208	3077	5.56
2	A₁	3002	2879	156.72
3	A₁	1516	1453	5.70
4	A₁	1235	1184	19.09
5	A₁	978	938	69.58
6	A₁	742	712	0.39
7	A₁	481	461	18.05
8	A₂	1386	1329	0.00
9	A₂	1242	1191	0.00
10	A₂	965	926	0.00
11	E	3206	3074	22.34
11	E	3206	3074	22.34
12	E	2992	2869	20.73
12	E	2992	2869	20.73
13	E	1494	1433	0.94
13	E	1494	1433	0.94
14	E	1423	1364	18.09
14	E	1423	1364	18.09
15	E	1323	1269	1.88
15	E	1323	1269	1.88
16	E	1183	1134	217.87
16	E	1183	1134	217.87
17	E	1073	1029	55.35
17	E	1073	1029	55.35
18	E	950	911	53.34
18	E	950	911	53.34
19	E	521	500	8.21
19	E	521	500	8.21
20	E	305	292	0.08
20	E	305	292	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.331	0.187
C2	-1.153	-0.666	0.187
C3	1.153	-0.666	0.187
O4	-1.173	0.677	-0.274
O5	1.173	0.677	-0.274
O6	0.000	-1.354	-0.274
H7	0.000	2.343	-0.231
H8	0.000	1.348	1.298
H9	-2.029	-1.172	-0.231
H10	-1.167	-0.674	1.298
H11	2.029	-1.172	-0.231
H12	1.167	-0.674	1.298

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3056	2.3056	1.4198	1.4198	2.7248	1.0950	1.1108	3.2490	2.5723	3.2490	2.5723
C2	2.3056		2.3056	1.4198	2.7248	1.4198	3.2490	2.5723	1.0950	1.1108	3.2490	2.5723
C3	2.3056	2.3056		2.7248	1.4198	1.4198	3.2490	2.5723	3.2490	2.5723	1.0950	1.1108
O4	1.4198	1.4198	2.7248		2.3460	2.3460	2.0378	2.0725	2.0378	2.0725	3.6977	3.1261
O5	1.4198	2.7248	1.4198	2.3460		2.3460	2.0378	2.0725	3.6977	3.1261	2.0378	2.0725
O6	2.7248	1.4198	1.4198	2.3460	2.3460		3.6977	3.1261	2.0378	2.0725	2.0378	2.0725
H7	1.0950	3.2490	3.2490	2.0378	2.0378	3.6977		1.8243	4.0582	3.5781	4.0582	3.5781
H8	1.1108	2.5723	2.5723	2.0725	2.0725	3.1261	1.8243		3.5781	2.3347	3.5781	2.3347
H9	3.2490	1.0950	3.2490	2.0378	3.6977	2.0378	4.0582	3.5781		1.8243	4.0582	3.5781
H10	2.5723	1.1108	2.5723	2.0725	3.1261	2.0725	3.5781	2.3347	1.8243		3.5781	2.3347
H11	3.2490	3.2490	1.0950	3.6977	2.0378	2.0378	4.0582	3.5781	4.0582	3.5781		1.8243
H12	2.5723	2.5723	1.1108	3.1261	2.0725	2.0725	3.5781	2.3347	3.5781	2.3347	1.8243

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.576	C1	O5	C3	108.576
C2	O6	C3	108.576	O4	C1	O5	111.414
O4	C1	H7	107.555	O4	C1	H8	109.357
O4	C2	O6	111.414	O4	C2	H9	107.555
O4	C2	H10	109.357	O5	C1	H7	107.555
O5	C1	H8	109.357	O5	C3	O6	111.414
O5	C3	H11	107.555	O5	C3	H12	109.357
O6	C2	H9	107.555	O6	C2	H10	109.357
O6	C3	H11	107.555	O6	C3	H12	109.357
H7	C1	H8	111.599	H9	C2	H10	111.599
H11	C3	H12	111.599

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

using model chemistry: MP2/aug-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: MP2/aug-cc-pVDZ

States and conformations

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