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	hartrees
Energy at 0K	-343.198235
Energy at 298.15K
HF Energy	-343.198235
Nuclear repulsion energy	268.706654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3070	3052	8.09
2	A₁	2840	2824	203.11
3	A₁	1425	1417	6.15
4	A₁	1189	1182	20.16
5	A₁	956	951	77.63
6	A₁	731	727	0.60
7	A₁	455	452	16.19
8	A₂	1332	1324	0.00
9	A₂	1190	1183	0.00
10	A₂	882	877	0.00
11	E	3067	3049	31.64
11	E	3067	3049	31.64
12	E	2822	2805	28.04
12	E	2822	2805	28.04
13	E	1413	1404	6.73
13	E	1413	1404	6.73
14	E	1377	1369	25.45
14	E	1377	1369	25.45
15	E	1271	1263	0.38
15	E	1271	1263	0.38
16	E	1137	1130	214.60
16	E	1137	1130	214.60
17	E	1038	1032	39.04
17	E	1038	1032	39.04
18	E	934	929	45.77
18	E	934	929	45.77
19	E	515	512	6.68
19	E	515	512	6.68
20	E	293	292	0.03
20	E	293	292	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.329	0.184
C2	-1.151	-0.664	0.184
C3	1.151	-0.664	0.184
O4	-1.175	0.678	-0.272
O5	1.175	0.678	-0.272
O6	0.000	-1.357	-0.272
H7	0.000	2.349	-0.240
H8	0.000	1.364	1.308
H9	-2.035	-1.175	-0.240
H10	-1.181	-0.682	1.308
H11	2.035	-1.175	-0.240
H12	1.181	-0.682	1.308

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3013	2.3013	1.4182	1.4182	2.7238	1.1050	1.1244	3.2535	2.5887	3.2535	2.5887
C2	2.3013		2.3013	1.4182	2.7238	1.4182	3.2535	2.5887	1.1050	1.1244	3.2535	2.5887
C3	2.3013	2.3013		2.7238	1.4182	1.4182	3.2535	2.5887	3.2535	2.5887	1.1050	1.1244
O4	1.4182	1.4182	2.7238		2.3499	2.3499	2.0429	2.0848	2.0429	2.0848	3.7061	3.1462
O5	1.4182	2.7238	1.4182	2.3499		2.3499	2.0429	2.0848	3.7061	3.1462	2.0429	2.0848
O6	2.7238	1.4182	1.4182	2.3499	2.3499		3.7061	3.1462	2.0429	2.0848	2.0429	2.0848
H7	1.1050	3.2535	3.2535	2.0429	2.0429	3.7061		1.8345	4.0690	3.6027	4.0690	3.6027
H8	1.1244	2.5887	2.5887	2.0848	2.0848	3.1462	1.8345		3.6027	2.3627	3.6027	2.3627
H9	3.2535	1.1050	3.2535	2.0429	3.7061	2.0429	4.0690	3.6027		1.8345	4.0690	3.6027
H10	2.5887	1.1244	2.5887	2.0848	3.1462	2.0848	3.6027	2.3627	1.8345		3.6027	2.3627
H11	3.2535	3.2535	1.1050	3.7061	2.0429	2.0429	4.0690	3.6027	4.0690	3.6027		1.8345
H12	2.5887	2.5887	1.1244	3.1462	2.0848	2.0848	3.6027	2.3627	3.6027	2.3627	1.8345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.460	C1	O5	C3	108.460
C2	O6	C3	108.460	O4	C1	O5	111.891
O4	C1	H7	107.473	O4	C1	H8	109.616
O4	C2	O6	111.891	O4	C2	H9	107.473
O4	C2	H10	109.616	O5	C1	H7	107.473
O5	C1	H8	109.616	O5	C3	O6	111.891
O5	C3	H11	107.473	O5	C3	H12	109.616
O6	C2	H9	107.473	O6	C2	H10	109.616
O6	C3	H11	107.473	O6	C3	H12	109.616
H7	C1	H8	110.741	H9	C2	H10	110.741
H11	C3	H12	110.741

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

using model chemistry: PBEPBEultrafine/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	0.211
2	C	0.211
3	C	0.211
4	O	-0.265
5	O	-0.265
6	O	-0.265
7	H	0.045
8	H	0.008
9	H	0.045
10	H	0.008
11	H	0.045
12	H	0.008

<r²>	127.637
(<r²>)^1/2	11.298

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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