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	hartrees
Energy at 0K	-343.617597
Energy at 298.15K
HF Energy	-343.617597
Nuclear repulsion energy	269.417244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3156	3062	6.04
2	A₁	2958	2871	177.70
3	A₁	1503	1458	5.95
4	A₁	1229	1193	20.15
5	A₁	974	945	71.88
6	A₁	752	730	0.24
7	A₁	459	446	19.65
8	A₂	1379	1338	0.00
9	A₂	1233	1197	0.00
10	A₂	938	910	0.00
11	E	3153	3059	25.45
11	E	3153	3059	25.45
12	E	2942	2855	26.15
12	E	2942	2855	26.16
13	E	1484	1440	1.71
13	E	1484	1440	1.71
14	E	1416	1374	16.72
14	E	1416	1374	16.71
15	E	1314	1275	1.65
15	E	1314	1275	1.65
16	E	1178	1143	214.53
16	E	1178	1143	214.53
17	E	1067	1035	57.45
17	E	1067	1035	57.45
18	E	941	913	57.48
18	E	941	913	57.47
19	E	527	512	7.60
19	E	527	512	7.60
20	E	291	283	0.12
20	E	291	283	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.338	0.180
C2	-1.158	-0.669	0.180
C3	1.158	-0.669	0.180
O4	-1.168	0.674	-0.263
O5	1.168	0.674	-0.263
O6	0.000	-1.349	-0.263
H7	0.000	2.338	-0.261
H8	0.000	1.390	1.287
H9	-2.025	-1.169	-0.261
H10	-1.204	-0.695	1.287
H11	2.025	-1.169	-0.261
H12	1.204	-0.695	1.287

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3170	2.3170	1.4144	1.4144	2.7227	1.0933	1.1088	3.2524	2.6091	3.2524	2.6091
C2	2.3170		2.3170	1.4144	2.7227	1.4144	3.2524	2.6091	1.0933	1.1088	3.2524	2.6091
C3	2.3170	2.3170		2.7227	1.4144	1.4144	3.2524	2.6091	3.2524	2.6091	1.0933	1.1088
O4	1.4144	1.4144	2.7227		2.3359	2.3359	2.0327	2.0690	2.0327	2.0690	3.6866	3.1471
O5	1.4144	2.7227	1.4144	2.3359		2.3359	2.0327	2.0690	3.6866	3.1471	2.0327	2.0690
O6	2.7227	1.4144	1.4144	2.3359	2.3359		3.6866	3.1471	2.0327	2.0690	2.0327	2.0690
H7	1.0933	3.2524	3.2524	2.0327	2.0327	3.6866		1.8160	4.0495	3.6120	4.0495	3.6120
H8	1.1088	2.6091	2.6091	2.0690	2.0690	3.1471	1.8160		3.6120	2.4074	3.6120	2.4074
H9	3.2524	1.0933	3.2524	2.0327	3.6866	2.0327	4.0495	3.6120		1.8160	4.0495	3.6120
H10	2.6091	1.1088	2.6091	2.0690	3.1471	2.0690	3.6120	2.4074	1.8160		3.6120	2.4074
H11	3.2524	3.2524	1.0933	3.6866	2.0327	2.0327	4.0495	3.6120	4.0495	3.6120		1.8160
H12	2.6091	2.6091	1.1088	3.1471	2.0690	2.0690	3.6120	2.4074	3.6120	2.4074	1.8160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.980	C1	O5	C3	109.980
C2	O6	C3	109.980	O4	C1	O5	111.330
O4	C1	H7	107.615	O4	C1	H8	109.575
O4	C2	O6	111.329	O4	C2	H9	107.615
O4	C2	H10	109.576	O5	C1	H7	107.615
O5	C1	H8	109.575	O5	C3	O6	111.329
O5	C3	H11	107.615	O5	C3	H12	109.576
O6	C2	H9	107.615	O6	C2	H10	109.575
O6	C3	H11	107.615	O6	C3	H12	109.575
H7	C1	H8	111.110	H9	C2	H10	111.110
H11	C3	H12	111.110

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	1.318
2	C	1.318
3	C	1.318
4	O	-0.481
5	O	-0.481
6	O	-0.481
7	H	-0.526
8	H	-0.311
9	H	-0.526
10	H	-0.311
11	H	-0.526
12	H	-0.311

<r²>	127.820
(<r²>)^1/2	11.306

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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