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	hartrees
Energy at 0K	-342.838712
Energy at 298.15K
HF Energy	-341.774348
Nuclear repulsion energy	271.144498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	3060	7.23
2	A₁	3007	2873	169.70
3	A₁	1564	1494	3.31
4	A₁	1286	1228	23.79
5	A₁	1014	969	78.79
6	A₁	782	747	0.70
7	A₁	492	470	18.30
8	A₂	1450	1385	0.00
9	A₂	1294	1236	0.00
10	A₂	1033	987	0.00
11	E	3200	3057	29.85
11	E	3200	3057	29.85
12	E	2992	2858	19.54
12	E	2992	2858	19.54
13	E	1547	1477	1.56
13	E	1547	1477	1.56
14	E	1505	1438	36.51
14	E	1505	1438	36.51
15	E	1376	1314	1.74
15	E	1376	1314	1.74
16	E	1232	1177	219.91
16	E	1232	1177	219.90
17	E	1114	1065	63.49
17	E	1114	1065	63.49
18	E	986	942	41.17
18	E	986	942	41.17
19	E	542	518	7.58
19	E	542	518	7.59
20	E	318	304	0.26
20	E	318	304	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.324	0.183
C2	-1.147	-0.662	0.183
C3	1.147	-0.662	0.183
O4	-1.162	0.671	-0.269
O5	1.162	0.671	-0.269
O6	0.000	-1.341	-0.269
H7	0.000	2.326	-0.235
H8	0.000	1.358	1.285
H9	-2.014	-1.163	-0.235
H10	-1.176	-0.679	1.285
H11	2.014	-1.163	-0.235
H12	1.176	-0.679	1.285

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2939	2.2939	1.4073	1.4073	2.7036	1.0854	1.1020	3.2279	2.5708	3.2279	2.5708
C2	2.2939		2.2939	1.4073	2.7036	1.4073	3.2279	2.5708	1.0854	1.1020	3.2279	2.5708
C3	2.2939	2.2939		2.7036	1.4073	1.4073	3.2279	2.5708	3.2279	2.5708	1.0854	1.1020
O4	1.4073	1.4073	2.7036		2.3231	2.3231	2.0224	2.0576	2.0224	2.0576	3.6673	3.1140
O5	1.4073	2.7036	1.4073	2.3231		2.3231	2.0224	2.0576	3.6673	3.1140	2.0224	2.0576
O6	2.7036	1.4073	1.4073	2.3231	2.3231		3.6673	3.1140	2.0224	2.0576	2.0224	2.0576
H7	1.0854	3.2279	3.2279	2.0224	2.0224	3.6673		1.8020	4.0286	3.5667	4.0286	3.5667
H8	1.1020	2.5708	2.5708	2.0576	2.0576	3.1140	1.8020		3.5667	2.3518	3.5667	2.3518
H9	3.2279	1.0854	3.2279	2.0224	3.6673	2.0224	4.0286	3.5667		1.8020	4.0286	3.5667
H10	2.5708	1.1020	2.5708	2.0576	3.1140	2.0576	3.5667	2.3518	1.8020		3.5667	2.3518
H11	3.2279	3.2279	1.0854	3.6673	2.0224	2.0224	4.0286	3.5667	4.0286	3.5667		1.8020
H12	2.5708	2.5708	1.1020	3.1140	2.0576	2.0576	3.5667	2.3518	3.5667	2.3518	1.8020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.171	C1	O5	C3	109.171
C2	O6	C3	109.171	O4	C1	O5	111.249
O4	C1	H7	107.755	O4	C1	H8	109.564
O4	C2	O6	111.249	O4	C2	H9	107.755
O4	C2	H10	109.564	O5	C1	H7	107.755
O5	C1	H8	109.564	O5	C3	O6	111.249
O5	C3	H11	107.755	O5	C3	H12	109.564
O6	C2	H9	107.754	O6	C2	H10	109.564
O6	C3	H11	107.754	O6	C3	H12	109.564
H7	C1	H8	110.935	H9	C2	H10	110.935
H11	C3	H12	110.935

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

using model chemistry: QCISD/TZVP

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/TZVP

States and conformations

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