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	hartrees
Energy at 0K	-342.798948
Energy at 298.15K
HF Energy	-341.742612
Nuclear repulsion energy	271.431306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3191	3191	9.49
2	A₁	3002	3002	183.84
3	A₁	1558	1558	3.09
4	A₁	1279	1279	29.34
5	A₁	1019	1019	83.50
6	A₁	783	783	1.13
7	A₁	486	486	19.60
8	A₂	1436	1436	0.00
9	A₂	1288	1288	0.00
10	A₂	1057	1057	0.00
11	E	3187	3187	33.63
11	E	3187	3187	33.63
12	E	2983	2983	21.53
12	E	2983	2983	21.53
13	E	1540	1540	0.95
13	E	1540	1540	0.95
14	E	1493	1493	40.31
14	E	1493	1493	40.31
15	E	1371	1371	3.63
15	E	1371	1371	3.63
16	E	1238	1238	242.06
16	E	1238	1238	242.05
17	E	1113	1113	43.13
17	E	1113	1113	43.13
18	E	1003	1003	32.44
18	E	1003	1003	32.44
19	E	540	540	8.29
19	E	540	540	8.29
20	E	309	309	0.24
20	E	309	309	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.321	0.182
C2	-1.144	-0.660	0.182
C3	1.144	-0.660	0.182
O4	-1.161	0.671	-0.267
O5	1.161	0.671	-0.267
O6	0.000	-1.341	-0.267
H7	0.000	2.324	-0.240
H8	0.000	1.357	1.287
H9	-2.013	-1.162	-0.240
H10	-1.175	-0.678	1.287
H11	2.013	-1.162	-0.240
H12	1.175	-0.678	1.287

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2877	2.2877	1.4048	1.4048	2.6995	1.0884	1.1052	3.2240	2.5686	3.2240	2.5686
C2	2.2877		2.2877	1.4048	2.6995	1.4048	3.2240	2.5686	1.0884	1.1052	3.2240	2.5686
C3	2.2877	2.2877		2.6995	1.4048	1.4048	3.2240	2.5686	3.2240	2.5686	1.0884	1.1052
O4	1.4048	1.4048	2.6995		2.3227	2.3227	2.0210	2.0577	2.0210	2.0577	3.6654	3.1133
O5	1.4048	2.6995	1.4048	2.3227		2.3227	2.0210	2.0577	3.6654	3.1133	2.0210	2.0577
O6	2.6995	1.4048	1.4048	2.3227	2.3227		3.6654	3.1133	2.0210	2.0577	2.0210	2.0577
H7	1.0884	3.2240	3.2240	2.0210	2.0210	3.6654		1.8072	4.0257	3.5674	4.0257	3.5674
H8	1.1052	2.5686	2.5686	2.0577	2.0577	3.1133	1.8072		3.5674	2.3500	3.5674	2.3500
H9	3.2240	1.0884	3.2240	2.0210	3.6654	2.0210	4.0257	3.5674		1.8072	4.0257	3.5674
H10	2.5686	1.1052	2.5686	2.0577	3.1133	2.0577	3.5674	2.3500	1.8072		3.5674	2.3500
H11	3.2240	3.2240	1.0884	3.6654	2.0210	2.0210	4.0257	3.5674	4.0257	3.5674		1.8072
H12	2.5686	2.5686	1.1052	3.1133	2.0577	2.0577	3.5674	2.3500	3.5674	2.3500	1.8072

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.029	C1	O5	C3	109.029
C2	O6	C3	109.029	O4	C1	O5	111.523
O4	C1	H7	107.630	O4	C1	H8	109.553
O4	C2	O6	111.523	O4	C2	H9	107.630
O4	C2	H10	109.553	O5	C1	H7	107.630
O5	C1	H8	109.553	O5	C3	O6	111.523
O5	C3	H11	107.630	O5	C3	H12	109.553
O6	C2	H9	107.630	O6	C2	H10	109.553
O6	C3	H11	107.630	O6	C3	H12	109.553
H7	C1	H8	110.931	H9	C2	H10	110.931
H11	C3	H12	110.931

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

using model chemistry: CCSD/6-311G**

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/6-311G**

States and conformations

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