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	hartrees
Energy at 0K	-343.613416
Energy at 298.15K
HF Energy	-343.613416
Nuclear repulsion energy	267.015844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3064	3053	5.27
2	A₁	2867	2858	185.44
3	A₁	1474	1469	5.11
4	A₁	1195	1191	17.18
5	A₁	924	921	67.14
6	A₁	714	712	0.00
7	A₁	444	443	18.18
8	A₂	1351	1346	0.00
9	A₂	1200	1196	0.00
10	A₂	808	805	0.00
11	E	3061	3051	24.71
11	E	3061	3051	24.71
12	E	2852	2842	25.12
12	E	2852	2842	25.12
13	E	1458	1453	1.02
13	E	1458	1453	1.02
14	E	1382	1377	13.87
14	E	1382	1377	13.87
15	E	1278	1274	0.38
15	E	1278	1274	0.38
16	E	1118	1114	132.10
16	E	1118	1114	132.10
17	E	1018	1015	111.82
17	E	1018	1015	111.83
18	E	873	870	75.02
18	E	873	870	75.02
19	E	507	505	6.76
19	E	507	505	6.76
20	E	283	282	0.07
20	E	283	282	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.349	0.184
C2	-1.168	-0.674	0.184
C3	1.168	-0.674	0.184
O4	-1.182	0.682	-0.267
O5	1.182	0.682	-0.267
O6	0.000	-1.365	-0.267
H7	0.000	2.348	-0.256
H8	0.000	1.395	1.290
H9	-2.033	-1.174	-0.256
H10	-1.208	-0.697	1.290
H11	2.033	-1.174	-0.256
H12	1.208	-0.697	1.290

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3363	2.3363	1.4298	1.4298	2.7509	1.0914	1.1077	3.2699	2.6213	3.2699	2.6213
C2	2.3363		2.3363	1.4298	2.7509	1.4298	3.2699	2.6213	1.0914	1.1077	3.2699	2.6213
C3	2.3363	2.3363		2.7509	1.4298	1.4298	3.2699	2.6213	3.2699	2.6213	1.0914	1.1077
O4	1.4298	1.4298	2.7509		2.3641	2.3641	2.0423	2.0810	2.0423	2.0810	3.7129	3.1689
O5	1.4298	2.7509	1.4298	2.3641		2.3641	2.0423	2.0810	3.7129	3.1689	2.0423	2.0810
O6	2.7509	1.4298	1.4298	2.3641	2.3641		3.7129	3.1689	2.0423	2.0810	2.0423	2.0810
H7	1.0914	3.2699	3.2699	2.0423	2.0423	3.7129		1.8163	4.0667	3.6226	4.0667	3.6226
H8	1.1077	2.6213	2.6213	2.0810	2.0810	3.1689	1.8163		3.6226	2.4159	3.6226	2.4159
H9	3.2699	1.0914	3.2699	2.0423	3.7129	2.0423	4.0667	3.6226		1.8163	4.0667	3.6226
H10	2.6213	1.1077	2.6213	2.0810	3.1689	2.0810	3.6226	2.4159	1.8163		3.6226	2.4159
H11	3.2699	3.2699	1.0914	3.7129	2.0423	2.0423	4.0667	3.6226	4.0667	3.6226		1.8163
H12	2.6213	2.6213	1.1077	3.1689	2.0810	2.0810	3.6226	2.4159	3.6226	2.4159	1.8163

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.566	C1	O5	C3	109.566
C2	O6	C3	109.566	O4	C1	O5	111.521
O4	C1	H7	107.444	O4	C1	H8	109.528
O4	C2	O6	111.521	O4	C2	H9	107.444
O4	C2	H10	109.528	O5	C1	H7	107.444
O5	C1	H8	109.528	O5	C3	O6	111.521
O5	C3	H11	107.444	O5	C3	H12	109.528
O6	C2	H9	107.444	O6	C2	H10	109.528
O6	C3	H11	107.444	O6	C3	H12	109.528
H7	C1	H8	111.359	H9	C2	H10	111.359
H11	C3	H12	111.359

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

using model chemistry: BLYP/aug-cc-pVTZ

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	-0.028
2	C	-0.028
3	C	-0.028
4	O	-0.550
5	O	-0.550
6	O	-0.550
7	H	0.368
8	H	0.210
9	H	0.368
10	H	0.210
11	H	0.368
12	H	0.210

<r²>	129.887
(<r²>)^1/2	11.397

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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