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	hartrees
Energy at 0K	-342.867380
Energy at 298.15K
HF Energy	-341.688563
Nuclear repulsion energy	272.531721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3217	3024	7.33
2	A₁	3029	2847	132.50
3	A₁	1557	1463	6.03
4	A₁	1271	1195	19.42
5	A₁	1020	959	66.49
6	A₁	769	722	0.75
7	A₁	496	466	18.31
8	A₂	1428	1342	0.00
9	A₂	1286	1209	0.00
10	A₂	1030	968	0.00
11	E	3215	3021	25.86
11	E	3215	3021	25.86
12	E	3016	2835	18.65
12	E	3016	2835	18.65
13	E	1538	1446	1.13
13	E	1538	1446	1.13
14	E	1472	1384	23.54
14	E	1472	1384	23.54
15	E	1367	1285	1.41
15	E	1367	1285	1.41
16	E	1230	1156	229.16
16	E	1230	1156	229.16
17	E	1114	1047	38.90
17	E	1114	1047	38.90
18	E	1001	941	33.56
18	E	1001	941	33.56
19	E	536	504	8.30
19	E	536	504	8.30
20	E	315	296	0.08
20	E	315	296	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.311	0.185
C2	-1.135	-0.655	0.185
C3	1.135	-0.655	0.185
O4	-1.158	0.669	-0.271
O5	1.158	0.669	-0.271
O6	0.000	-1.337	-0.271
H7	0.000	2.317	-0.223
H8	0.000	1.335	1.286
H9	-2.007	-1.158	-0.223
H10	-1.156	-0.667	1.286
H11	2.007	-1.158	-0.223
H12	1.156	-0.667	1.286

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2699	2.2699	1.4003	1.4003	2.6867	1.0859	1.1013	3.2075	2.5419	3.2075	2.5419
C2	2.2699		2.2699	1.4003	2.6867	1.4003	3.2075	2.5419	1.0859	1.1013	3.2075	2.5419
C3	2.2699	2.2699		2.6867	1.4003	1.4003	3.2075	2.5419	3.2075	2.5419	1.0859	1.1013
O4	1.4003	1.4003	2.6867		2.3161	2.3161	2.0150	2.0514	2.0150	2.0514	3.6544	3.0925
O5	1.4003	2.6867	1.4003	2.3161		2.3161	2.0150	2.0514	3.6544	3.0925	2.0150	2.0514
O6	2.6867	1.4003	1.4003	2.3161	2.3161		3.6544	3.0925	2.0150	2.0514	2.0150	2.0514
H7	1.0859	3.2075	3.2075	2.0150	2.0150	3.6544		1.8003	4.0130	3.5383	4.0130	3.5383
H8	1.1013	2.5419	2.5419	2.0514	2.0514	3.0925	1.8003		3.5383	2.3122	3.5383	2.3122
H9	3.2075	1.0859	3.2075	2.0150	3.6544	2.0150	4.0130	3.5383		1.8003	4.0130	3.5383
H10	2.5419	1.1013	2.5419	2.0514	3.0925	2.0514	3.5383	2.3122	1.8003		3.5383	2.3122
H11	3.2075	3.2075	1.0859	3.6544	2.0150	2.0150	4.0130	3.5383	4.0130	3.5383		1.8003
H12	2.5419	2.5419	1.1013	3.0925	2.0514	2.0514	3.5383	2.3122	3.5383	2.3122	1.8003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.295	C1	O5	C3	108.295
C2	O6	C3	108.295	O4	C1	O5	111.584
O4	C1	H7	107.617	O4	C1	H8	109.603
O4	C2	O6	111.584	O4	C2	H9	107.617
O4	C2	H10	109.603	O5	C1	H7	107.617
O5	C1	H8	109.603	O5	C3	O6	111.584
O5	C3	H11	107.617	O5	C3	H12	109.603
O6	C2	H9	107.617	O6	C2	H10	109.603
O6	C3	H11	107.617	O6	C3	H12	109.603
H7	C1	H8	110.792	H9	C2	H10	110.792
H11	C3	H12	110.792

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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