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	hartrees
Energy at 0K	-342.762240
Energy at 298.15K
HF Energy	-341.701208
Nuclear repulsion energy	269.056135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3180	3080	6.59
2	A₁	2990	2896	159.22
3	A₁	1522	1475	4.70
4	A₁	1248	1209	21.13
5	A₁	985	954	68.43
6	A₁	754	731	0.59
7	A₁	475	460	18.37
8	A₂	1391	1347	0.00
9	A₂	1245	1206	0.00
10	A₂	1003	971	0.00
11	E	3176	3077	26.90
11	E	3176	3077	26.90
12	E	2976	2883	20.63
12	E	2976	2883	20.63
13	E	1500	1453	0.60
13	E	1500	1453	0.60
14	E	1435	1390	25.16
14	E	1435	1390	25.16
15	E	1329	1287	2.58
15	E	1329	1287	2.58
16	E	1198	1160	229.27
16	E	1198	1160	229.26
17	E	1079	1045	45.66
17	E	1079	1045	45.66
18	E	964	934	42.58
18	E	964	934	42.58
19	E	528	511	7.94
19	E	528	511	7.94
20	E	300	291	0.12
20	E	300	291	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.334	0.185
C2	-1.156	-0.667	0.185
C3	1.156	-0.667	0.185
O4	-1.170	0.676	-0.271
O5	1.170	0.676	-0.271
O6	0.000	-1.351	-0.271
H7	0.000	2.345	-0.240
H8	0.000	1.363	1.296
H9	-2.031	-1.173	-0.240
H10	-1.181	-0.682	1.296
H11	2.031	-1.173	-0.240
H12	1.181	-0.682	1.296

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3111	2.3111	1.4181	1.4181	2.7241	1.0967	1.1120	3.2545	2.5871	3.2545	2.5871
C2	2.3111		2.3111	1.4181	2.7241	1.4181	3.2545	2.5871	1.0967	1.1120	3.2545	2.5871
C3	2.3111	2.3111		2.7241	1.4181	1.4181	3.2545	2.5871	3.2545	2.5871	1.0967	1.1120
O4	1.4181	1.4181	2.7241		2.3407	2.3407	2.0393	2.0733	2.0393	2.0733	3.6970	3.1345
O5	1.4181	2.7241	1.4181	2.3407		2.3407	2.0393	2.0733	3.6970	3.1345	2.0393	2.0733
O6	2.7241	1.4181	1.4181	2.3407	2.3407		3.6970	3.1345	2.0393	2.0733	2.0393	2.0733
H7	1.0967	3.2545	3.2545	2.0393	2.0393	3.6970		1.8235	4.0624	3.5941	4.0624	3.5941
H8	1.1120	2.5871	2.5871	2.0733	2.0733	3.1345	1.8235		3.5941	2.3612	3.5941	2.3612
H9	3.2545	1.0967	3.2545	2.0393	3.6970	2.0393	4.0624	3.5941		1.8235	4.0624	3.5941
H10	2.5871	1.1120	2.5871	2.0733	3.1345	2.0733	3.5941	2.3612	1.8235		3.5941	2.3612
H11	3.2545	3.2545	1.0967	3.6970	2.0393	2.0393	4.0624	3.5941	4.0624	3.5941		1.8235
H12	2.5871	2.5871	1.1120	3.1345	2.0733	2.0733	3.5941	2.3612	3.5941	2.3612	1.8235

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.143	C1	O5	C3	109.143
C2	O6	C3	109.143	O4	C1	O5	111.234
O4	C1	H7	107.682	O4	C1	H8	109.467
O4	C2	O6	111.234	O4	C2	H9	107.682
O4	C2	H10	109.466	O5	C1	H7	107.682
O5	C1	H8	109.467	O5	C3	O6	111.234
O5	C3	H11	107.682	O5	C3	H12	109.466
O6	C2	H9	107.683	O6	C2	H10	109.467
O6	C3	H11	107.683	O6	C3	H12	109.467
H7	C1	H8	111.296	H9	C2	H10	111.296
H11	C3	H12	111.296

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

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

States and conformations

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