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	hartrees
Energy at 0K	-342.817393
Energy at 298.15K
HF Energy	-341.699155
Nuclear repulsion energy	268.283104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3171	3093
2	A₁	2965	2892
3	A₁	1503	1466
4	A₁	1228	1198
5	A₁	950	926
6	A₁	735	716
7	A₁	477	465
8	A₂	1374	1340
9	A₂	1229	1199
10	A₂	965	941
11	E	3168	3090
11	E	3168	3090
12	E	2953	2880
12	E	2953	2880
13	E	1482	1445
13	E	1482	1445
14	E	1413	1378
14	E	1413	1378
15	E	1311	1279
15	E	1311	1279
16	E	1168	1139
16	E	1168	1139
17	E	1060	1034
17	E	1060	1034
18	E	938	914
18	E	937	914
19	E	517	504
19	E	516	504
20	E	302	294
20	E	301	293

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.335	0.188
C2	-1.156	-0.668	0.188
C3	1.156	-0.668	0.188
O4	-1.176	0.679	-0.275
O5	1.176	0.679	-0.275
O6	0.000	-1.358	-0.275
H7	0.000	2.350	-0.230
H8	0.000	1.350	1.301
H9	-2.035	-1.175	-0.230
H10	-1.169	-0.675	1.301
H11	2.035	-1.175	-0.230
H12	1.169	-0.675	1.301

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3123	2.3123	1.4238	1.4238	2.7321	1.0974	1.1135	3.2579	2.5780	3.2579	2.5780
C2	2.3123		2.3123	1.4238	2.7321	1.4238	3.2579	2.5780	1.0974	1.1135	3.2579	2.5780
C3	2.3123	2.3123		2.7321	1.4238	1.4238	3.2579	2.5780	3.2579	2.5780	1.0974	1.1135
O4	1.4238	1.4238	2.7321		2.3514	2.3514	2.0435	2.0778	2.0435	2.0778	3.7074	3.1329
O5	1.4238	2.7321	1.4238	2.3514		2.3514	2.0435	2.0778	3.7074	3.1329	2.0435	2.0778
O6	2.7321	1.4238	1.4238	2.3514	2.3514		3.7074	3.1329	2.0435	2.0778	2.0435	2.0778
H7	1.0974	3.2579	3.2579	2.0435	2.0435	3.7074		1.8290	4.0696	3.5861	4.0696	3.5861
H8	1.1135	2.5780	2.5780	2.0778	2.0778	3.1329	1.8290		3.5861	2.3381	3.5861	2.3381
H9	3.2579	1.0974	3.2579	2.0435	3.7074	2.0435	4.0696	3.5861		1.8290	4.0696	3.5861
H10	2.5780	1.1135	2.5780	2.0778	3.1329	2.0778	3.5861	2.3381	1.8290		3.5861	2.3381
H11	3.2579	3.2579	1.0974	3.7074	2.0435	2.0435	4.0696	3.5861	4.0696	3.5861		1.8290
H12	2.5780	2.5780	1.1135	3.1329	2.0778	2.0778	3.5861	2.3381	3.5861	2.3381	1.8290

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	111.330
O4	C1	H7	107.590	O4	C1	H8	109.345
O4	C2	O6	111.330	O4	C2	H9	107.590
O4	C2	H10	109.345	O5	C1	H7	107.590
O5	C1	H8	109.345	O5	C3	O6	111.330
O5	C3	H11	107.590	O5	C3	H12	109.345
O6	C2	H9	107.590	O6	C2	H10	109.345
O6	C3	H11	107.590	O6	C3	H12	109.345
H7	C1	H8	111.636	H9	C2	H10	111.636
H11	C3	H12	111.636

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

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

States and conformations

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