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	hartrees
Energy at 0K	-338.670515
Energy at 298.15K
HF Energy	-338.670515
Nuclear repulsion energy	259.069394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3307	3021	6.40
2	A	3073	2807	76.21
3	A	1557	1423	5.02
4	A	1361	1243	0.00
5	A	1238	1131	0.00
6	A	1220	1114	4.01
7	A	933	852	21.66
8	A	901	823	0.00
9	A	683	624	5.31
10	A	467	427	10.35
11	E	3303	3017	0.45
11	E	3303	3017	0.45
12	E	3071	2805	21.33
12	E	3071	2805	21.32
13	E	1555	1421	0.37
13	E	1555	1421	0.37
14	E	1456	1331	28.32
14	E	1456	1331	28.32
15	E	1325	1211	2.57
15	E	1325	1211	2.57
16	E	1121	1024	71.36
16	E	1121	1024	71.36
17	E	1056	964	14.81
17	E	1056	964	14.81
18	E	935	854	13.59
18	E	935	854	13.59
19	E	500	457	5.40
19	E	500	457	5.40
20	E	299	273	0.28
20	E	299	273	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.352	0.212
C2	-1.171	-0.676	0.212
C3	1.171	-0.676	0.212
O4	-1.235	0.713	-0.307
O5	1.235	0.713	-0.307
O6	-0.000	-1.427	-0.307
H7	0.000	2.406	-0.161
H8	0.000	1.340	1.345
H9	-2.084	-1.203	-0.161
H10	-1.160	-0.670	1.345
H11	2.084	-1.203	-0.161
H12	1.160	-0.670	1.345

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3417	2.3417	1.4848	1.4846	2.8267	1.1186	1.1331	3.3183	2.5921	3.3181	2.5920
C2	2.3417		2.3417	1.4846	2.8267	1.4848	3.3181	2.5920	1.1186	1.1331	3.3183	2.5921
C3	2.3417	2.3417		2.8267	1.4848	1.4846	3.3183	2.5921	3.3181	2.5920	1.1186	1.1331
O4	1.4848	1.4846	2.8267		2.4709	2.4709	2.1008	2.1565	2.1009	2.1565	3.8356	3.2226
O5	1.4846	2.8267	1.4848	2.4709		2.4709	2.1009	2.1565	3.8356	3.2226	2.1008	2.1565
O6	2.8267	1.4848	1.4846	2.4709	2.4709		3.8356	3.2226	2.1008	2.1565	2.1009	2.1565
H7	1.1186	3.3181	3.3183	2.1008	2.1009	3.8356		1.8459	4.1677	3.6166	4.1677	3.6167
H8	1.1331	2.5920	2.5921	2.1565	2.1565	3.2226	1.8459		3.6167	2.3209	3.6166	2.3209
H9	3.3183	1.1186	3.3181	2.1009	3.8356	2.1008	4.1677	3.6167		1.8459	4.1677	3.6166
H10	2.5921	1.1331	2.5920	2.1565	3.2226	2.1565	3.6166	2.3209	1.8459		3.6167	2.3209
H11	3.3181	3.3183	1.1186	3.8356	2.1008	2.1009	4.1677	3.6166	4.1677	3.6167		1.8459
H12	2.5920	2.5921	1.1331	3.2226	2.1565	2.1565	3.6167	2.3209	3.6166	2.3209	1.8459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	104.111	C1	O5	C3	104.111
C2	O6	C3	104.111	O4	C1	O5	112.635
O4	C1	H7	106.759	O4	C1	H8	110.205
O4	C2	O6	112.635	O4	C2	H9	106.776
O4	C2	H10	110.213	O5	C1	H7	106.776
O5	C1	H8	110.213	O5	C3	O6	112.635
O5	C3	H11	106.759	O5	C3	H12	110.205
O6	C2	H9	106.759	O6	C2	H10	110.205
O6	C3	H11	106.776	O6	C3	H12	110.213
H7	C1	H8	110.128	H9	C2	H10	110.128
H11	C3	H12	110.128

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

using model chemistry: PBEPBE/STO-3G

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	-0.002
2	C	-0.002
3	C	-0.002
4	O	-0.160
5	O	-0.160
6	O	-0.160
7	H	0.095
8	H	0.067
9	H	0.095
10	H	0.067
11	H	0.095
12	H	0.067

<r²>	133.368
(<r²>)^1/2	11.548

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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