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	hartrees
Energy at 0K	-342.603599
Energy at 298.15K
HF Energy	-341.651777
Nuclear repulsion energy	270.216529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3198	3020	12.07
2	A₁	3007	2840	161.67
3	A₁	1581	1493	3.92
4	A₁	1281	1209	23.02
5	A₁	1015	958	81.93
6	A₁	775	732	0.91
7	A₁	479	452	22.67
8	A₂	1424	1344	0.00
9	A₂	1276	1205	0.00
10	A₂	1055	997	0.00
11	E	3194	3016	32.56
11	E	3194	3016	32.56
12	E	2990	2824	19.07
12	E	2990	2824	19.07
13	E	1560	1473	0.14
13	E	1560	1473	0.14
14	E	1481	1398	39.95
14	E	1481	1398	39.95
15	E	1361	1285	2.09
15	E	1361	1285	2.09
16	E	1236	1167	241.55
16	E	1236	1167	241.55
17	E	1116	1054	43.20
17	E	1116	1054	43.20
18	E	995	940	32.70
18	E	995	940	32.70
19	E	536	506	10.21
19	E	536	506	10.21
20	E	303	287	0.18
20	E	303	287	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.329	0.183
C2	-1.151	-0.665	0.183
C3	1.151	-0.665	0.183
O4	-1.166	0.673	-0.267
O5	1.166	0.673	-0.267
O6	0.000	-1.346	-0.267
H7	0.000	2.332	-0.245
H8	0.000	1.374	1.288
H9	-2.020	-1.166	-0.245
H10	-1.190	-0.687	1.288
H11	2.020	-1.166	-0.245
H12	1.190	-0.687	1.288

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3022	2.3022	1.4113	1.4113	2.7128	1.0904	1.1063	3.2386	2.5888	3.2386	2.5888
C2	2.3022		2.3022	1.4113	2.7128	1.4113	3.2386	2.5888	1.0904	1.1063	3.2386	2.5888
C3	2.3022	2.3022		2.7128	1.4113	1.4113	3.2386	2.5888	3.2386	2.5888	1.0904	1.1063
O4	1.4113	1.4113	2.7128		2.3314	2.3314	2.0278	2.0661	2.0278	2.0661	3.6782	3.1331
O5	1.4113	2.7128	1.4113	2.3314		2.3314	2.0278	2.0661	3.6782	3.1331	2.0278	2.0661
O6	2.7128	1.4113	1.4113	2.3314	2.3314		3.6782	3.1331	2.0278	2.0661	2.0278	2.0661
H7	1.0904	3.2386	3.2386	2.0278	2.0278	3.6782		1.8082	4.0394	3.5890	4.0394	3.5890
H8	1.1063	2.5888	2.5888	2.0661	2.0661	3.1331	1.8082		3.5890	2.3794	3.5890	2.3794
H9	3.2386	1.0904	3.2386	2.0278	3.6782	2.0278	4.0394	3.5890		1.8082	4.0394	3.5890
H10	2.5888	1.1063	2.5888	2.0661	3.1331	2.0661	3.5890	2.3794	1.8082		3.5890	2.3794
H11	3.2386	3.2386	1.0904	3.6782	2.0278	2.0278	4.0394	3.5890	4.0394	3.5890		1.8082
H12	2.5888	2.5888	1.1063	3.1331	2.0661	2.0661	3.5890	2.3794	3.5890	2.3794	1.8082

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.300	C1	O5	C3	109.300
C2	O6	C3	109.300	O4	C1	O5	111.374
O4	C1	H7	107.612	O4	C1	H8	109.707
O4	C2	O6	111.374	O4	C2	H9	107.612
O4	C2	H10	109.707	O5	C1	H7	107.612
O5	C1	H8	109.707	O5	C3	O6	111.374
O5	C3	H11	107.612	O5	C3	H12	109.707
O6	C2	H9	107.612	O6	C2	H10	109.707
O6	C3	H11	107.612	O6	C3	H12	109.707
H7	C1	H8	110.795	H9	C2	H10	110.795
H11	C3	H12	110.795

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

using model chemistry: CCSD/6-31G*

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: CCSD/6-31G*

States and conformations

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