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	hartrees
Energy at 0K	-342.649882
Energy at 298.15K
HF Energy	-341.675256
Nuclear repulsion energy	270.683975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3220	3061	9.95
2	A₁	3005	2856	191.94
3	A₁	1525	1449	3.92
4	A₁	1256	1194	24.45
5	A₁	1008	958	82.97
6	A₁	766	728	0.90
7	A₁	484	460	19.37
8	A₂	1411	1341	0.00
9	A₂	1266	1203	0.00
10	A₂	1016	966	0.00
11	E	3217	3058	33.96
11	E	3217	3058	33.96
12	E	2988	2840	23.84
12	E	2988	2840	23.84
13	E	1508	1433	1.65
13	E	1508	1433	1.65
14	E	1460	1387	37.31
14	E	1460	1387	37.31
15	E	1345	1278	1.72
15	E	1345	1278	1.72
16	E	1216	1155	247.09
16	E	1216	1155	247.09
17	E	1097	1043	40.70
17	E	1097	1043	40.70
18	E	993	944	33.53
18	E	993	944	33.53
19	E	536	509	7.97
19	E	536	509	7.97
20	E	308	293	0.14
20	E	308	293	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.319	0.184
C2	-1.142	-0.659	0.184
C3	1.142	-0.659	0.184
O4	-1.166	0.673	-0.271
O5	1.166	0.673	-0.271
O6	0.000	-1.347	-0.271
H7	0.000	2.334	-0.229
H8	0.000	1.347	1.297
H9	-2.021	-1.167	-0.229
H10	-1.167	-0.674	1.297
H11	2.021	-1.167	-0.229
H12	1.167	-0.674	1.297

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2846	2.2846	1.4086	1.4086	2.7044	1.0956	1.1132	3.2303	2.5633	3.2303	2.5633
C2	2.2846		2.2846	1.4086	2.7044	1.4086	3.2303	2.5633	1.0956	1.1132	3.2303	2.5633
C3	2.2846	2.2846		2.7044	1.4086	1.4086	3.2303	2.5633	3.2303	2.5633	1.0956	1.1132
O4	1.4086	1.4086	2.7044		2.3329	2.3329	2.0295	2.0670	2.0295	2.0670	3.6809	3.1171
O5	1.4086	2.7044	1.4086	2.3329		2.3329	2.0295	2.0670	3.6809	3.1171	2.0295	2.0670
O6	2.7044	1.4086	1.4086	2.3329	2.3329		3.6809	3.1171	2.0295	2.0670	2.0295	2.0670
H7	1.0956	3.2303	3.2303	2.0295	2.0295	3.6809		1.8171	4.0422	3.5686	4.0422	3.5686
H8	1.1132	2.5633	2.5633	2.0670	2.0670	3.1171	1.8171		3.5686	2.3336	3.5686	2.3336
H9	3.2303	1.0956	3.2303	2.0295	3.6809	2.0295	4.0422	3.5686		1.8171	4.0422	3.5686
H10	2.5633	1.1132	2.5633	2.0670	3.1171	2.0670	3.5686	2.3336	1.8171		3.5686	2.3336
H11	3.2303	3.2303	1.0956	3.6809	2.0295	2.0295	4.0422	3.5686	4.0422	3.5686		1.8171
H12	2.5633	2.5633	1.1132	3.1171	2.0670	2.0670	3.5686	2.3336	3.5686	2.3336	1.8171

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.373	C1	O5	C3	108.373
C2	O6	C3	108.373	O4	C1	O5	111.804
O4	C1	H7	107.621	O4	C1	H8	109.539
O4	C2	O6	111.804	O4	C2	H9	107.621
O4	C2	H10	109.539	O5	C1	H7	107.621
O5	C1	H8	109.539	O5	C3	O6	111.804
O5	C3	H11	107.621	O5	C3	H12	109.539
O6	C2	H9	107.621	O6	C2	H10	109.539
O6	C3	H11	107.621	O6	C3	H12	109.539
H7	C1	H8	110.694	H9	C2	H10	110.694
H11	C3	H12	110.694

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

using model chemistry: MP2=FULL/cc-pVDZ

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/cc-pVDZ

States and conformations

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