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	hartrees
Energy at 0K	-343.605190
Energy at 298.15K
HF Energy	-343.605190
Nuclear repulsion energy	272.107566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3168	3026	5.93
2	A₁	2961	2828	178.89
3	A₁	1535	1466	5.75
4	A₁	1257	1200	24.65
5	A₁	1012	966	77.29
6	A₁	779	744	0.59
7	A₁	475	453	19.42
8	A₂	1414	1350	0.00
9	A₂	1263	1206	0.00
10	A₂	1010	965	0.00
11	E	3165	3023	29.13
11	E	3165	3023	29.08
12	E	2947	2815	23.44
12	E	2947	2815	23.39
13	E	1516	1448	2.61
13	E	1516	1448	2.60
14	E	1455	1389	21.71
14	E	1455	1389	21.71
15	E	1345	1284	2.69
15	E	1345	1284	2.68
16	E	1223	1169	252.10
16	E	1223	1169	252.11
17	E	1102	1052	39.79
17	E	1102	1052	39.88
18	E	984	940	48.36
18	E	984	940	48.33
19	E	543	518	8.21
19	E	543	518	8.19
20	E	304	290	0.09
20	E	304	290	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.324	0.177
C2	-1.146	-0.662	0.177
C3	1.146	-0.662	0.177
O4	-1.156	0.667	-0.261
O5	1.156	0.667	-0.261
O6	0.000	-1.335	-0.261
H7	0.000	2.320	-0.254
H8	0.000	1.376	1.279
H9	-2.009	-1.160	-0.254
H10	-1.192	-0.688	1.279
H11	2.009	-1.160	-0.254
H12	1.192	-0.688	1.279

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2928	2.2928	1.3994	1.3994	2.6942	1.0858	1.1030	3.2238	2.5849	3.2238	2.5849
C2	2.2928		2.2928	1.3994	2.6942	1.3994	3.2238	2.5849	1.0858	1.1030	3.2238	2.5849
C3	2.2928	2.2928		2.6942	1.3994	1.3994	3.2238	2.5849	3.2238	2.5849	1.0858	1.1030
O4	1.3994	1.3994	2.6942		2.3118	2.3118	2.0169	2.0513	2.0169	2.0513	3.6549	3.1174
O5	1.3994	2.6942	1.3994	2.3118		2.3118	2.0169	2.0513	3.6549	3.1174	2.0169	2.0513
O6	2.6942	1.3994	1.3994	2.3118	2.3118		3.6549	3.1174	2.0169	2.0513	2.0169	2.0513
H7	1.0858	3.2238	3.2238	2.0169	2.0169	3.6549		1.8004	4.0187	3.5805	4.0187	3.5805
H8	1.1030	2.5849	2.5849	2.0513	2.0513	3.1174	1.8004		3.5805	2.3835	3.5805	2.3835
H9	3.2238	1.0858	3.2238	2.0169	3.6549	2.0169	4.0187	3.5805		1.8004	4.0187	3.5805
H10	2.5849	1.1030	2.5849	2.0513	3.1174	2.0513	3.5805	2.3835	1.8004		3.5805	2.3835
H11	3.2238	3.2238	1.0858	3.6549	2.0169	2.0169	4.0187	3.5805	4.0187	3.5805		1.8004
H12	2.5849	2.5849	1.1030	3.1174	2.0513	2.0513	3.5805	2.3835	3.5805	2.3835	1.8004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	110.008	C1	O5	C3	110.008
C2	O6	C3	110.008	O4	C1	O5	111.381
O4	C1	H7	107.836	O4	C1	H8	109.544
O4	C2	O6	111.381	O4	C2	H9	107.836
O4	C2	H10	109.544	O5	C1	H7	107.836
O5	C1	H8	109.544	O5	C3	O6	111.381
O5	C3	H11	107.836	O5	C3	H12	109.544
O6	C2	H9	107.836	O6	C2	H10	109.544
O6	C3	H11	107.836	O6	C3	H12	109.544
H7	C1	H8	110.679	H9	C2	H10	110.679
H11	C3	H12	110.679

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

using model chemistry: wB97X-D/Def2TZVPP

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	0.137
2	C	0.137
3	C	0.137
4	O	-0.313
5	O	-0.313
6	O	-0.313
7	H	0.106
8	H	0.070
9	H	0.106
10	H	0.070
11	H	0.106
12	H	0.070

	x	y	z
x	7.014	0.000	0.000
y	0.000	7.015	-0.000
z	0.000	-0.000	6.076

<r²>	125.297
(<r²>)^1/2	11.194

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

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

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