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	hartrees
Energy at 0K	-341.552292
Energy at 298.15K
HF Energy	-341.552292
Nuclear repulsion energy	267.093325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3433	3089	8.80
2	A₁	3227	2904	240.33
3	A₁	1675	1508	5.57
4	A₁	1324	1192	26.37
5	A₁	1019	917	109.65
6	A₁	791	712	2.38
7	A₁	407	366	40.18
8	A₂	1524	1371	0.00
9	A₂	1348	1213	0.00
10	A₂	1104	994	0.00
11	E	3427	3084	31.14
11	E	3427	3084	31.14
12	E	3211	2889	39.56
12	E	3211	2889	39.56
13	E	1658	1492	0.29
13	E	1658	1492	0.29
14	E	1565	1408	28.02
14	E	1565	1408	28.02
15	E	1421	1278	0.35
15	E	1421	1278	0.35
16	E	1288	1159	287.72
16	E	1288	1159	287.72
17	E	1156	1040	88.15
17	E	1156	1040	88.15
18	E	980	882	40.77
18	E	980	882	40.77
19	E	543	489	16.04
19	E	543	489	16.04
20	E	258	232	0.44
20	E	258	232	0.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.380	0.168
C2	-1.195	-0.690	0.168
C3	1.195	-0.690	0.168
O4	-1.172	0.677	-0.241
O5	1.172	0.677	-0.241
O6	0.000	-1.354	-0.241
H7	0.000	2.330	-0.326
H8	0.000	1.493	1.249
H9	-2.018	-1.165	-0.326
H10	-1.293	-0.746	1.249
H11	2.018	-1.165	-0.326
H12	1.293	-0.746	1.249

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3904	2.3904	1.4268	1.4268	2.7641	1.0705	1.0871	3.2852	2.7135	3.2852	2.7135
C2	2.3904		2.3904	1.4268	2.7641	1.4268	3.2852	2.7135	1.0705	1.0871	3.2852	2.7135
C3	2.3904	2.3904		2.7641	1.4268	1.4268	3.2852	2.7135	3.2852	2.7135	1.0705	1.0871
O4	1.4268	1.4268	2.7641		2.3446	2.3446	2.0283	2.0638	2.0283	2.0638	3.6845	3.2128
O5	1.4268	2.7641	1.4268	2.3446		2.3446	2.0283	2.0638	3.6845	3.2128	2.0283	2.0638
O6	2.7641	1.4268	1.4268	2.3446	2.3446		3.6845	3.2128	2.0283	2.0638	2.0283	2.0638
H7	1.0705	3.2852	3.2852	2.0283	2.0283	3.6845		1.7839	4.0355	3.6901	4.0355	3.6901
H8	1.0871	2.7135	2.7135	2.0638	2.0638	3.2128	1.7839		3.6901	2.5857	3.6901	2.5857
H9	3.2852	1.0705	3.2852	2.0283	3.6845	2.0283	4.0355	3.6901		1.7839	4.0355	3.6901
H10	2.7135	1.0871	2.7135	2.0638	3.2128	2.0638	3.6901	2.5857	1.7839		3.6901	2.5857
H11	3.2852	3.2852	1.0705	3.6845	2.0283	2.0283	4.0355	3.6901	4.0355	3.6901		1.7839
H12	2.7135	2.7135	1.0871	3.2128	2.0638	2.0638	3.6901	2.5857	3.6901	2.5857	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	113.797	C1	O5	C3	113.797
C2	O6	C3	113.797	O4	C1	O5	110.498
O4	C1	H7	107.771	O4	C1	H8	109.622
O4	C2	O6	110.498	O4	C2	H9	107.771
O4	C2	H10	109.622	O5	C1	H7	107.771
O5	C1	H8	109.622	O5	C3	O6	110.498
O5	C3	H11	107.771	O5	C3	H12	109.622
O6	C2	H9	107.771	O6	C2	H10	109.622
O6	C3	H11	107.771	O6	C3	H12	109.622
H7	C1	H8	111.529	H9	C2	H10	111.529
H11	C3	H12	111.529

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

using model chemistry: HF/LANL2DZ

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	0.073
2	C	0.073
3	C	0.073
4	O	-0.465
5	O	-0.465
6	O	-0.465
7	H	0.220
8	H	0.172
9	H	0.220
10	H	0.172
11	H	0.220
12	H	0.172

<r²>	130.616
(<r²>)^1/2	11.429

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

using model chemistry: HF/LANL2DZ

States and conformations

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