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	hartrees
Energy at 0K	-339.760005
Energy at 298.15K
HF Energy	-339.760005
Nuclear repulsion energy	267.397324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3370	3042	17.46
2	A₁	3192	2881	181.54
3	A₁	1711	1544	6.23
4	A₁	1323	1194	19.73
5	A₁	1039	937	107.31
6	A₁	785	709	1.08
7	A₁	419	378	37.44
8	A₂	1528	1379	0.00
9	A₂	1360	1228	0.00
10	A₂	1102	994	0.00
11	E	3363	3035	29.01
11	E	3363	3035	29.01
12	E	3174	2865	27.08
12	E	3174	2865	27.08
13	E	1688	1523	0.53
13	E	1688	1523	0.53
14	E	1584	1429	33.37
14	E	1584	1429	33.37
15	E	1436	1296	0.33
15	E	1436	1296	0.33
16	E	1277	1152	256.30
16	E	1277	1152	256.30
17	E	1159	1046	77.79
17	E	1159	1046	77.79
18	E	990	894	17.85
18	E	990	894	17.85
19	E	548	494	17.80
19	E	548	494	17.80
20	E	269	243	0.33
20	E	269	243	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.370	0.170
C2	-1.186	-0.685	0.170
C3	1.186	-0.685	0.170
O4	-1.176	0.679	-0.246
O5	1.176	0.679	-0.246
O6	0.000	-1.358	-0.246
H7	0.000	2.330	-0.305
H8	0.000	1.466	1.252
H9	-2.018	-1.165	-0.305
H10	-1.269	-0.733	1.252
H11	2.018	-1.165	-0.305
H12	1.269	-0.733	1.252

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3721	2.3721	1.4260	1.4260	2.7593	1.0718	1.0859	3.2745	2.6834	3.2745	2.6834
C2	2.3721		2.3721	1.4260	2.7593	1.4260	3.2745	2.6834	1.0718	1.0859	3.2745	2.6834
C3	2.3721	2.3721		2.7593	1.4260	1.4260	3.2745	2.6834	3.2745	2.6834	1.0718	1.0859
O4	1.4260	1.4260	2.7593		2.3525	2.3525	2.0281	2.0604	2.0281	2.0604	3.6889	3.1964
O5	1.4260	2.7593	1.4260	2.3525		2.3525	2.0281	2.0604	3.6889	3.1964	2.0281	2.0604
O6	2.7593	1.4260	1.4260	2.3525	2.3525		3.6889	3.1964	2.0281	2.0604	2.0281	2.0604
H7	1.0718	3.2745	3.2745	2.0281	2.0281	3.6889		1.7808	4.0359	3.6628	4.0359	3.6628
H8	1.0859	2.6834	2.6834	2.0604	2.0604	3.1964	1.7808		3.6628	2.5384	3.6628	2.5384
H9	3.2745	1.0718	3.2745	2.0281	3.6889	2.0281	4.0359	3.6628		1.7808	4.0359	3.6628
H10	2.6834	1.0859	2.6834	2.0604	3.1964	2.0604	3.6628	2.5384	1.7808		3.6628	2.5384
H11	3.2745	3.2745	1.0718	3.6889	2.0281	2.0281	4.0359	3.6628	4.0359	3.6628		1.7808
H12	2.6834	2.6834	1.0859	3.1964	2.0604	2.0604	3.6628	2.5384	3.6628	2.5384	1.7808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	112.557	C1	O5	C3	112.557
C2	O6	C3	112.557	O4	C1	O5	111.154
O4	C1	H7	107.733	O4	C1	H8	109.479
O4	C2	O6	111.154	O4	C2	H9	107.733
O4	C2	H10	109.479	O5	C1	H7	107.733
O5	C1	H8	109.479	O5	C3	O6	111.154
O5	C3	H11	107.733	O5	C3	H12	109.479
O6	C2	H9	107.733	O6	C2	H10	109.479
O6	C3	H11	107.733	O6	C3	H12	109.479
H7	C1	H8	111.248	H9	C2	H10	111.248
H11	C3	H12	111.248

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

using model chemistry: HF/3-21G*

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	0.228
2	C	0.228
3	C	0.228
4	O	-0.669
5	O	-0.669
6	O	-0.669
7	H	0.253
8	H	0.188
9	H	0.253
10	H	0.188
11	H	0.253
12	H	0.188

	x	y	z	Total
	0.000	0.000	2.729	2.729
CHELPG	0.000	-0.004	2.796	2.796
AIM
ESP

<r²>	129.692
(<r²>)^1/2	11.388

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

using model chemistry: HF/3-21G*

States and conformations

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