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	hartrees
Energy at 0K	-342.828665
Energy at 298.15K
HF Energy	-341.733039
Nuclear repulsion energy	271.535979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3224	3053	9.42
2	A₁	3016	2856	183.11
3	A₁	1568	1485	5.27
4	A₁	1268	1201	24.03
5	A₁	1013	959	84.30
6	A₁	774	733	0.56
7	A₁	496	470	20.71
8	A₂	1433	1357	0.00
9	A₂	1288	1220	0.00
10	A₂	1021	967	0.00
11	E	3222	3051	28.63
11	E	3222	3051	28.63
12	E	3000	2841	22.90
12	E	3000	2841	22.90
13	E	1547	1465	1.78
13	E	1547	1465	1.78
14	E	1484	1406	28.43
14	E	1484	1406	28.43
15	E	1369	1296	1.74
15	E	1369	1296	1.74
16	E	1226	1161	230.93
16	E	1226	1161	230.93
17	E	1111	1052	56.30
17	E	1111	1052	56.30
18	E	993	941	41.70
18	E	993	941	41.70
19	E	536	507	8.89
19	E	536	507	8.89
20	E	317	300	0.17
20	E	317	300	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.317	0.183
C2	-1.141	-0.659	0.183
C3	1.141	-0.659	0.183
O4	-1.163	0.672	-0.269
O5	1.163	0.672	-0.269
O6	0.000	-1.343	-0.269
H7	0.000	2.321	-0.234
H8	0.000	1.346	1.286
H9	-2.010	-1.160	-0.234
H10	-1.166	-0.673	1.286
H11	2.010	-1.160	-0.234
H12	1.166	-0.673	1.286

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2816	2.2816	1.4051	1.4051	2.6986	1.0865	1.1036	3.2173	2.5570	3.2173	2.5570
C2	2.2816		2.2816	1.4051	2.6986	1.4051	3.2173	2.5570	1.0865	1.1036	3.2173	2.5570
C3	2.2816	2.2816		2.6986	1.4051	1.4051	3.2173	2.5570	3.2173	2.5570	1.0865	1.1036
O4	1.4051	1.4051	2.6986		2.3264	2.3264	2.0182	2.0560	2.0182	2.0560	3.6638	3.1068
O5	1.4051	2.6986	1.4051	2.3264		2.3264	2.0182	2.0560	3.6638	3.1068	2.0182	2.0560
O6	2.6986	1.4051	1.4051	2.3264	2.3264		3.6638	3.1068	2.0182	2.0560	2.0182	2.0560
H7	1.0865	3.2173	3.2173	2.0182	2.0182	3.6638		1.8057	4.0192	3.5543	4.0192	3.5543
H8	1.1036	2.5570	2.5570	2.0560	2.0560	3.1068	1.8057		3.5543	2.3319	3.5543	2.3319
H9	3.2173	1.0865	3.2173	2.0182	3.6638	2.0182	4.0192	3.5543		1.8057	4.0192	3.5543
H10	2.5570	1.1036	2.5570	2.0560	3.1068	2.0560	3.5543	2.3319	1.8057		3.5543	2.3319
H11	3.2173	3.2173	1.0865	3.6638	2.0182	2.0182	4.0192	3.5543	4.0192	3.5543		1.8057
H12	2.5570	2.5570	1.1036	3.1068	2.0560	2.0560	3.5543	2.3319	3.5543	2.3319	1.8057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.566	C1	O5	C3	108.566
C2	O6	C3	108.566	O4	C1	O5	111.759
O4	C1	H7	107.508	O4	C1	H8	109.489
O4	C2	O6	111.759	O4	C2	H9	107.508
O4	C2	H10	109.489	O5	C1	H7	107.508
O5	C1	H8	109.489	O5	C3	O6	111.759
O5	C3	H11	107.508	O5	C3	H12	109.489
O6	C2	H9	107.508	O6	C2	H10	109.489
O6	C3	H11	107.508	O6	C3	H12	109.489
H7	C1	H8	111.071	H9	C2	H10	111.071
H11	C3	H12	111.071

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

using model chemistry: MP2=FULL/6-311G*

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

using model chemistry: MP2=FULL/6-311G*

States and conformations

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