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	hartrees
Energy at 0K	-341.688363
Energy at 298.15K
HF Energy	-341.688363
Nuclear repulsion energy	263.185862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3184	3085	12.31
2	A₁	2962	2869	192.87
3	A₁	1556	1507	12.62
4	A₁	1204	1166	5.32
5	A₁	930	901	74.27
6	A₁	688	666	1.29
7	A₁	440	426	21.65
8	A₂	1380	1337	0.00
9	A₂	1228	1190	0.00
10	A₂	853	827	0.00
11	E	3178	3079	25.14
11	E	3178	3079	25.13
12	E	2945	2853	24.67
12	E	2945	2853	24.67
13	E	1537	1489	0.09
13	E	1537	1489	0.09
14	E	1435	1390	16.44
14	E	1435	1390	16.44
15	E	1315	1274	0.97
15	E	1315	1274	0.97
16	E	1113	1079	115.01
16	E	1113	1079	115.02
17	E	1026	994	109.56
17	E	1026	994	109.57
18	E	891	863	21.38
18	E	891	863	21.38
19	E	489	474	13.84
19	E	489	474	13.83
20	E	290	280	0.02
20	E	290	280	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.359	0.196
C2	-1.177	-0.680	0.196
C3	1.177	-0.680	0.196
O4	-1.208	0.697	-0.282
O5	1.208	0.697	-0.282
O6	0.000	-1.395	-0.282
H7	0.000	2.363	-0.221
H8	0.000	1.369	1.301
H9	-2.046	-1.181	-0.221
H10	-1.186	-0.684	1.301
H11	2.046	-1.181	-0.221
H12	1.186	-0.684	1.301

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3547	2.3547	1.4583	1.4583	2.7955	1.0865	1.1048	3.2888	2.6084	3.2888	2.6084
C2	2.3547		2.3547	1.4583	2.7955	1.4583	3.2888	2.6084	1.0865	1.1048	3.2888	2.6084
C3	2.3547	2.3547		2.7955	1.4583	1.4583	3.2888	2.6084	3.2888	2.6084	1.0865	1.1048
O4	1.4583	1.4583	2.7955		2.4157	2.4157	2.0581	2.1019	2.0581	2.1019	3.7578	3.1852
O5	1.4583	2.7955	1.4583	2.4157		2.4157	2.0581	2.1019	3.7578	3.1852	2.0581	2.1019
O6	2.7955	1.4583	1.4583	2.4157	2.4157		3.7578	3.1852	2.0581	2.1019	2.0581	2.1019
H7	1.0865	3.2888	3.2888	2.0581	2.0581	3.7578		1.8178	4.0921	3.6066	4.0921	3.6066
H8	1.1048	2.6084	2.6084	2.1019	2.1019	3.1852	1.8178		3.6066	2.3711	3.6066	2.3711
H9	3.2888	1.0865	3.2888	2.0581	3.7578	2.0581	4.0921	3.6066		1.8178	4.0921	3.6066
H10	2.6084	1.1048	2.6084	2.1019	3.1852	2.1019	3.6066	2.3711	1.8178		3.6066	2.3711
H11	3.2888	3.2888	1.0865	3.7578	2.0581	2.0581	4.0921	3.6066	4.0921	3.6066		1.8178
H12	2.6084	2.6084	1.1048	3.1852	2.1019	2.1019	3.6066	2.3711	3.6066	2.3711	1.8178

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	107.673	C1	O5	C3	107.673
C2	O6	C3	107.673	O4	C1	O5	111.842
O4	C1	H7	107.038	O4	C1	H8	109.406
O4	C2	O6	111.842	O4	C2	H9	107.038
O4	C2	H10	109.406	O5	C1	H7	107.038
O5	C1	H8	109.406	O5	C3	O6	111.842
O5	C3	H11	107.038	O5	C3	H12	109.406
O6	C2	H9	107.038	O6	C2	H10	109.406
O6	C3	H11	107.038	O6	C3	H12	109.406
H7	C1	H8	112.103	H9	C2	H10	112.103
H11	C3	H12	112.103

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

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	C	0.034
2	C	0.034
3	C	0.034
4	O	-0.476
5	O	-0.476
6	O	-0.476
7	H	0.251
8	H	0.191
9	H	0.251
10	H	0.191
11	H	0.251
12	H	0.191

<r²>	131.949
(<r²>)^1/2	11.487

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

using model chemistry: TPSSh/3-21G

States and conformations

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