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	hartrees
Energy at 0K	-342.800620
Energy at 298.15K
HF Energy	-341.698621
Nuclear repulsion energy	268.018332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3183	3109
2	A₁	2978	2910
3	A₁	1565	1528
4	A₁	1263	1234
5	A₁	1003	980
6	A₁	756	738
7	A₁	481	470
8	A₂	1407	1374
9	A₂	1260	1231
10	A₂	996	973
11	E	3179	3106
11	E	3179	3106
12	E	2962	2894
12	E	2962	2894
13	E	1545	1509
13	E	1545	1509
14	E	1462	1428
14	E	1462	1428
15	E	1344	1313
15	E	1343	1312
16	E	1208	1180
16	E	1208	1180
17	E	1099	1074
17	E	1099	1074
18	E	972	949
18	E	971	949
19	E	525	513
19	E	525	512
20	E	306	299
20	E	305	298

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.336	0.188
C2	-1.157	-0.668	0.188
C3	1.157	-0.668	0.188
O4	-1.177	0.679	-0.275
O5	1.177	0.679	-0.275
O6	0.000	-1.359	-0.275
H7	0.000	2.352	-0.231
H8	0.000	1.351	1.303
H9	-2.036	-1.176	-0.231
H10	-1.170	-0.676	1.303
H11	2.036	-1.176	-0.231
H12	1.170	-0.676	1.303

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3147	2.3147	1.4252	1.4252	2.7349	1.0983	1.1144	3.2609	2.5805	3.2609	2.5805
C2	2.3147		2.3147	1.4252	2.7349	1.4252	3.2609	2.5805	1.0983	1.1144	3.2609	2.5805
C3	2.3147	2.3147		2.7349	1.4252	1.4252	3.2609	2.5805	3.2609	2.5805	1.0983	1.1144
O4	1.4252	1.4252	2.7349		2.3538	2.3538	2.0452	2.0798	2.0452	2.0798	3.7108	3.1360
O5	1.4252	2.7349	1.4252	2.3538		2.3538	2.0452	2.0798	3.7108	3.1360	2.0452	2.0798
O6	2.7349	1.4252	1.4252	2.3538	2.3538		3.7108	3.1360	2.0452	2.0798	2.0452	2.0798
H7	1.0983	3.2609	3.2609	2.0452	2.0452	3.7108		1.8308	4.0730	3.5895	4.0730	3.5895
H8	1.1144	2.5805	2.5805	2.0798	2.0798	3.1360	1.8308		3.5895	2.3404	3.5895	2.3404
H9	3.2609	1.0983	3.2609	2.0452	3.7108	2.0452	4.0730	3.5895		1.8308	4.0730	3.5895
H10	2.5805	1.1144	2.5805	2.0798	3.1360	2.0798	3.5895	2.3404	1.8308		3.5895	2.3404
H11	3.2609	3.2609	1.0983	3.7108	2.0452	2.0452	4.0730	3.5895	4.0730	3.5895		1.8308
H12	2.5805	2.5805	1.1144	3.1360	2.0798	2.0798	3.5895	2.3404	3.5895	2.3404	1.8308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.588	C1	O5	C3	108.588
C2	O6	C3	108.588	O4	C1	O5	111.329
O4	C1	H7	107.575	O4	C1	H8	109.345
O4	C2	O6	111.329	O4	C2	H9	107.575
O4	C2	H10	109.345	O5	C1	H7	107.575
O5	C1	H8	109.345	O5	C3	O6	111.329
O5	C3	H11	107.575	O5	C3	H12	109.345
O6	C2	H9	107.576	O6	C2	H10	109.345
O6	C3	H11	107.576	O6	C3	H12	109.345
H7	C1	H8	111.667	H9	C2	H10	111.666
H11	C3	H12	111.666

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

using model chemistry: MP4/aug-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: MP4/aug-cc-pVDZ

States and conformations

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