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	hartrees
Energy at 0K	-342.710033
Energy at 298.15K
HF Energy	-341.673600
Nuclear repulsion energy	269.697582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3176	3071
2	A₁	2963	2865
3	A₁	1511	1461
4	A₁	1247	1206
5	A₁	996	964
6	A₁	757	732
7	A₁	479	464
8	A₂	1393	1347
9	A₂	1249	1208
10	A₂	993	960
11	E	3172	3067
11	E	3172	3067
12	E	2945	2848
12	E	2945	2848
13	E	1495	1445
13	E	1495	1445
14	E	1446	1398
14	E	1446	1398
15	E	1330	1286
15	E	1329	1285
16	E	1198	1158
16	E	1198	1158
17	E	1083	1047
17	E	1082	1046
18	E	978	946
18	E	978	946
19	E	530	513
19	E	530	512
20	E	305	295
20	E	305	295

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.324	0.185
C2	-1.146	-0.662	0.185
C3	1.146	-0.662	0.185
O4	-1.170	0.676	-0.273
O5	1.170	0.676	-0.273
O6	0.000	-1.352	-0.273
H7	0.000	2.343	-0.229
H8	0.000	1.350	1.302
H9	-2.029	-1.171	-0.229
H10	-1.169	-0.675	1.302
H11	2.029	-1.171	-0.229
H12	1.169	-0.675	1.302

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2928	2.2928	1.4139	1.4139	2.7141	1.0998	1.1177	3.2424	2.5714	3.2424	2.5714
C2	2.2928		2.2928	1.4139	2.7141	1.4139	3.2424	2.5714	1.0998	1.1177	3.2424	2.5714
C3	2.2928	2.2928		2.7141	1.4139	1.4139	3.2424	2.5714	3.2424	2.5714	1.0998	1.1177
O4	1.4139	1.4139	2.7141		2.3409	2.3409	2.0373	2.0748	2.0373	2.0748	3.6945	3.1273
O5	1.4139	2.7141	1.4139	2.3409		2.3409	2.0373	2.0748	3.6945	3.1273	2.0373	2.0748
O6	2.7141	1.4139	1.4139	2.3409	2.3409		3.6945	3.1273	2.0373	2.0748	2.0373	2.0748
H7	1.0998	3.2424	3.2424	2.0373	2.0373	3.6945		1.8246	4.0577	3.5805	4.0577	3.5805
H8	1.1177	2.5714	2.5714	2.0748	2.0748	3.1273	1.8246		3.5805	2.3389	3.5805	2.3389
H9	3.2424	1.0998	3.2424	2.0373	3.6945	2.0373	4.0577	3.5805		1.8246	4.0577	3.5805
H10	2.5714	1.1177	2.5714	2.0748	3.1273	2.0748	3.5805	2.3389	1.8246		3.5805	2.3389
H11	3.2424	3.2424	1.0998	3.6945	2.0373	2.0373	4.0577	3.5805	4.0577	3.5805		1.8246
H12	2.5714	2.5714	1.1177	3.1273	2.0748	2.0748	3.5805	2.3389	3.5805	2.3389	1.8246

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.351	C1	O5	C3	108.351
C2	O6	C3	108.351	O4	C1	O5	111.750
O4	C1	H7	107.632	O4	C1	H8	109.535
O4	C2	O6	111.750	O4	C2	H9	107.632
O4	C2	H10	109.535	O5	C1	H7	107.632
O5	C1	H8	109.535	O5	C3	O6	111.750
O5	C3	H11	107.632	O5	C3	H12	109.535
O6	C2	H9	107.632	O6	C2	H10	109.535
O6	C3	H11	107.632	O6	C3	H12	109.535
H7	C1	H8	110.734	H9	C2	H10	110.734
H11	C3	H12	110.734

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

using model chemistry: MP4/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: MP4/cc-pVDZ

States and conformations

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