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	hartrees
Energy at 0K	-343.501857
Energy at 298.15K	-343.511453
HF Energy	-343.501857
Nuclear repulsion energy	269.066613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3089	3042	7.21
2	A₁	2888	2843	202.76
3	A₁	1482	1460	5.16
4	A₁	1209	1191	19.10
5	A₁	948	933	69.80
6	A₁	731	719	0.03
7	A₁	455	448	17.77
8	A₂	1364	1343	0.00
9	A₂	1213	1194	0.00
10	A₂	847	834	0.00
11	E	3086	3039	31.65
11	E	3086	3039	31.66
12	E	2871	2827	27.75
12	E	2871	2827	27.78
13	E	1465	1443	1.52
13	E	1465	1443	1.52
14	E	1398	1377	16.26
14	E	1398	1377	16.26
15	E	1294	1274	0.76
15	E	1294	1274	0.76
16	E	1139	1122	171.49
16	E	1139	1122	171.54
17	E	1042	1026	92.67
17	E	1042	1026	92.66
18	E	905	891	68.58
18	E	905	891	68.61
19	E	516	508	6.63
19	E	516	508	6.62
20	E	287	282	0.05
20	E	287	282	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.336	0.182
C2	-1.157	-0.668	0.182
C3	1.157	-0.668	0.182
O4	-1.173	0.677	-0.267
O5	1.173	0.677	-0.267
O6	0.000	-1.354	-0.267
H7	0.000	2.337	-0.247
H8	0.000	1.374	1.288
H9	-2.024	-1.169	-0.247
H10	-1.190	-0.687	1.288
H11	2.024	-1.169	-0.247
H12	1.190	-0.687	1.288

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3132	2.3132	1.4180	1.4180	2.7271	1.0899	1.1068	3.2484	2.5941	3.2484	2.5941
C2	2.3132		2.3132	1.4180	2.7271	1.4180	3.2484	2.5941	1.0899	1.1068	3.2484	2.5941
C3	2.3132	2.3132		2.7271	1.4180	1.4180	3.2484	2.5941	3.2484	2.5941	1.0899	1.1068
O4	1.4180	1.4180	2.7271		2.3457	2.3457	2.0327	2.0688	2.0327	2.0688	3.6916	3.1404
O5	1.4180	2.7271	1.4180	2.3457		2.3457	2.0327	2.0688	3.6916	3.1404	2.0327	2.0688
O6	2.7271	1.4180	1.4180	2.3457	2.3457		3.6916	3.1404	2.0327	2.0688	2.0327	2.0688
H7	1.0899	3.2484	3.2484	2.0327	2.0327	3.6916		1.8129	4.0482	3.5944	4.0482	3.5944
H8	1.1068	2.5941	2.5941	2.0688	2.0688	3.1404	1.8129		3.5944	2.3796	3.5944	2.3796
H9	3.2484	1.0899	3.2484	2.0327	3.6916	2.0327	4.0482	3.5944		1.8129	4.0482	3.5944
H10	2.5941	1.1068	2.5941	2.0688	3.1404	2.0688	3.5944	2.3796	1.8129		3.5944	2.3796
H11	3.2484	3.2484	1.0899	3.6916	2.0327	2.0327	4.0482	3.5944	4.0482	3.5944		1.8129
H12	2.5941	2.5941	1.1068	3.1404	2.0688	2.0688	3.5944	2.3796	3.5944	2.3796	1.8129

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.301	C1	O5	C3	109.301
C2	O6	C3	109.301	O4	C1	O5	111.606
O4	C1	H7	107.569	O4	C1	H8	109.429
O4	C2	O6	111.606	O4	C2	H9	107.569
O4	C2	H10	109.429	O5	C1	H7	107.569
O5	C1	H8	109.429	O5	C3	O6	111.606
O5	C3	H11	107.569	O5	C3	H12	109.429
O6	C2	H9	107.569	O6	C2	H10	109.429
O6	C3	H11	107.569	O6	C3	H12	109.429
H7	C1	H8	111.227	H9	C2	H10	111.227
H11	C3	H12	111.227

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

using model chemistry: B97D3/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	0.102
2	C	0.102
3	C	0.102
4	O	-0.517
5	O	-0.517
6	O	-0.517
7	H	0.233
8	H	0.183
9	H	0.233
10	H	0.183
11	H	0.233
12	H	0.183

	x	y	z
x	7.957	0.000	0.000
y	0.000	7.958	-0.000
z	0.000	-0.000	6.924

<r²>	127.842
(<r²>)^1/2	11.307

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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