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	hartrees
Energy at 0K	-340.431137
Energy at 298.15K
HF Energy	-339.749587
Nuclear repulsion energy	261.415178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3161	3065
2	A₁	2951	2862
3	A₁	1577	1529
4	A₁	1215	1178
5	A₁	908	881
6	A₁	687	666
7	A₁	441	427
8	A₂	1396	1353
9	A₂	1240	1202
10	A₂	929	901
11	E	3154	3059
11	E	3154	3059
12	E	2937	2848
12	E	2937	2848
13	E	1558	1511
13	E	1558	1511
14	E	1453	1409
14	E	1452	1409
15	E	1317	1278
15	E	1317	1277
16	E	1128	1094
16	E	1128	1094
17	E	1031	1000
17	E	1031	999
18	E	875	849
18	E	875	849
19	E	496	481
19	E	496	481
20	E	288	279
20	E	287	279

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.373	0.194
C2	-1.189	-0.686	0.194
C3	1.189	-0.686	0.194
O4	-1.216	0.702	-0.279
O5	1.216	0.702	-0.279
O6	0.000	-1.405	-0.279
H7	0.000	2.375	-0.236
H8	0.000	1.398	1.302
H9	-2.057	-1.187	-0.236
H10	-1.211	-0.699	1.302
H11	2.057	-1.187	-0.236
H12	1.211	-0.699	1.302

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3773	2.3773	1.4671	1.4671	2.8171	1.0907	1.1079	3.3119	2.6431	3.3119	2.6431
C2	2.3773		2.3773	1.4671	2.8171	1.4671	3.3119	2.6431	1.0907	1.1079	3.3119	2.6431
C3	2.3773	2.3773		2.8171	1.4671	1.4671	3.3119	2.6431	3.3119	2.6431	1.0907	1.1079
O4	1.4671	1.4671	2.8171		2.4327	2.4327	2.0685	2.1125	2.0685	2.1125	3.7796	3.2179
O5	1.4671	2.8171	1.4671	2.4327		2.4327	2.0685	2.1125	3.7796	3.2179	2.0685	2.1125
O6	2.8171	1.4671	1.4671	2.4327	2.4327		3.7796	3.2179	2.0685	2.1125	2.0685	2.1125
H7	1.0907	3.3119	3.3119	2.0685	2.0685	3.7796		1.8215	4.1133	3.6443	4.1133	3.6443
H8	1.1079	2.6431	2.6431	2.1125	2.1125	3.2179	1.8215		3.6443	2.4221	3.6443	2.4221
H9	3.3119	1.0907	3.3119	2.0685	3.7796	2.0685	4.1133	3.6443		1.8215	4.1133	3.6443
H10	2.6431	1.1079	2.6431	2.1125	3.2179	2.1125	3.6443	2.4221	1.8215		3.6443	2.4221
H11	3.3119	3.3119	1.0907	3.7796	2.0685	2.0685	4.1133	3.6443	4.1133	3.6443		1.8215
H12	2.6431	2.6431	1.1079	3.2179	2.1125	2.1125	3.6443	2.4221	3.6443	2.4221	1.8215

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.229	C1	O5	C3	108.229
C2	O6	C3	108.229	O4	C1	O5	112.004
O4	C1	H7	107.021	O4	C1	H8	109.448
O4	C2	O6	112.004	O4	C2	H9	107.021
O4	C2	H10	109.448	O5	C1	H7	107.021
O5	C1	H8	109.448	O5	C3	O6	112.004
O5	C3	H11	107.021	O5	C3	H12	109.448
O6	C2	H9	107.021	O6	C2	H10	109.448
O6	C3	H11	107.021	O6	C3	H12	109.448
H7	C1	H8	111.888	H9	C2	H10	111.888
H11	C3	H12	111.888

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

using model chemistry: MP4/3-21G

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: MP4/3-21G

States and conformations

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