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	hartrees
Energy at 0K	-343.521097
Energy at 298.15K
HF Energy	-343.521097
Nuclear repulsion energy	266.243373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3076	3071	6.52
2	A₁	2872	2866	186.16
3	A₁	1452	1450	6.12
4	A₁	1184	1181	17.23
5	A₁	921	919	65.42
6	A₁	711	710	0.01
7	A₁	449	448	18.28
8	A₂	1330	1327	0.00
9	A₂	1185	1183	0.00
10	A₂	816	814	0.00
11	E	3074	3068	24.24
11	E	3074	3068	24.26
12	E	2856	2850	27.59
12	E	2856	2850	27.59
13	E	1434	1431	1.30
13	E	1434	1431	1.30
14	E	1363	1360	13.38
14	E	1363	1360	13.39
15	E	1265	1263	0.39
15	E	1265	1263	0.39
16	E	1111	1109	150.29
16	E	1111	1109	150.29
17	E	1013	1011	90.80
17	E	1013	1011	90.82
18	E	874	872	71.28
18	E	874	872	71.27
19	E	503	502	6.80
19	E	503	502	6.80
20	E	282	282	0.09
20	E	282	282	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.351	0.185
C2	-1.170	-0.676	0.185
C3	1.170	-0.676	0.185
O4	-1.184	0.684	-0.269
O5	1.184	0.684	-0.269
O6	0.000	-1.368	-0.269
H7	0.000	2.358	-0.260
H8	0.000	1.396	1.300
H9	-2.042	-1.179	-0.260
H10	-1.209	-0.698	1.300
H11	2.042	-1.179	-0.260
H12	1.209	-0.698	1.300

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3408	2.3408	1.4334	1.4334	2.7568	1.1000	1.1160	3.2816	2.6275	3.2816	2.6275
C2	2.3408		2.3408	1.4334	2.7568	1.4334	3.2816	2.6275	1.1000	1.1160	3.2816	2.6275
C3	2.3408	2.3408		2.7568	1.4334	1.4334	3.2816	2.6275	3.2816	2.6275	1.1000	1.1160
O4	1.4334	1.4334	2.7568		2.3689	2.3689	2.0505	2.0908	2.0505	2.0908	3.7253	3.1777
O5	1.4334	2.7568	1.4334	2.3689		2.3689	2.0505	2.0908	3.7253	3.1777	2.0505	2.0908
O6	2.7568	1.4334	1.4334	2.3689	2.3689		3.7253	3.1777	2.0505	2.0908	2.0505	2.0908
H7	1.1000	3.2816	3.2816	2.0505	2.0505	3.7253		1.8327	4.0835	3.6372	4.0835	3.6372
H8	1.1160	2.6275	2.6275	2.0908	2.0908	3.1777	1.8327		3.6372	2.4172	3.6372	2.4172
H9	3.2816	1.1000	3.2816	2.0505	3.7253	2.0505	4.0835	3.6372		1.8327	4.0835	3.6372
H10	2.6275	1.1160	2.6275	2.0908	3.1777	2.0908	3.6372	2.4172	1.8327		3.6372	2.4172
H11	3.2816	3.2816	1.1000	3.7253	2.0505	2.0505	4.0835	3.6372	4.0835	3.6372		1.8327
H12	2.6275	2.6275	1.1160	3.1777	2.0908	2.0908	3.6372	2.4172	3.6372	2.4172	1.8327

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.473	C1	O5	C3	109.473
C2	O6	C3	109.473	O4	C1	O5	111.438
O4	C1	H7	107.333	O4	C1	H8	109.566
O4	C2	O6	111.438	O4	C2	H9	107.333
O4	C2	H10	109.566	O5	C1	H7	107.333
O5	C1	H8	109.566	O5	C3	O6	111.438
O5	C3	H11	107.333	O5	C3	H12	109.566
O6	C2	H9	107.333	O6	C2	H10	109.566
O6	C3	H11	107.333	O6	C3	H12	109.566
H7	C1	H8	111.584	H9	C2	H10	111.584
H11	C3	H12	111.584

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

using model chemistry: BLYP/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	1.357
2	C	1.357
3	C	1.357
4	O	-0.406
5	O	-0.406
6	O	-0.406
7	H	-0.584
8	H	-0.367
9	H	-0.584
10	H	-0.367
11	H	-0.584
12	H	-0.367

<r²>	130.521
(<r²>)^1/2	11.425

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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