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	hartrees
Energy at 0K	-343.325222
Energy at 298.15K	-343.334796
HF Energy	-343.325222
Nuclear repulsion energy	269.216351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3069	3032	5.94
2	A₁	2862	2827	180.16
3	A₁	1453	1436	7.16
4	A₁	1195	1181	19.29
5	A₁	953	942	69.77
6	A₁	728	719	0.45
7	A₁	454	448	16.48
8	A₂	1344	1328	0.00
9	A₂	1199	1184	0.00
10	A₂	866	856	0.00
11	E	3066	3029	27.52
11	E	3066	3029	27.52
12	E	2847	2813	24.46
12	E	2847	2813	24.47
13	E	1438	1421	2.82
13	E	1438	1421	2.82
14	E	1380	1363	15.14
14	E	1380	1363	15.14
15	E	1280	1265	0.71
15	E	1280	1265	0.71
16	E	1134	1121	190.84
16	E	1134	1121	190.83
17	E	1039	1027	58.58
17	E	1039	1027	58.57
18	E	917	906	58.84
18	E	917	906	58.83
19	E	511	505	7.02
19	E	511	505	7.02
20	E	289	286	0.02
20	E	289	286	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.462	0.052
C2	-1.267	-0.731	0.052
C3	1.267	-0.731	0.052
O4	-1.267	0.732	-0.059
O5	1.267	0.732	-0.059
O6	0.000	-1.463	-0.059
H7	0.000	2.099	-0.795
H8	0.000	2.018	0.961
H9	-1.818	-1.050	-0.795
H10	-1.747	-1.009	0.961
H11	1.818	-1.050	-0.795
H12	1.747	-1.009	0.961

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.5330	2.5330	1.4671	1.4671	2.9279	1.0598	1.0653	3.2147	3.1602	3.2147	3.1602
C2	2.5330		2.5330	1.4671	2.9279	1.4671	3.2147	3.1602	1.0598	1.0653	3.2147	3.1602
C3	2.5330	2.5330		2.9279	1.4671	1.4671	3.2147	3.1602	3.2147	3.1602	1.0598	1.0653
O4	1.4671	1.4671	2.9279		2.5346	2.5346	2.0047	2.0736	2.0047	2.0736	3.6381	3.6273
O5	1.4671	2.9279	1.4671	2.5346		2.5346	2.0047	2.0736	3.6381	3.6273	2.0047	2.0736
O6	2.9279	1.4671	1.4671	2.5346	2.5346		3.6381	3.6273	2.0047	2.0736	2.0047	2.0736
H7	1.0598	3.2147	3.2147	2.0047	2.0047	3.6381		1.7581	3.6364	3.9747	3.6364	3.9747
H8	1.0653	3.1602	3.1602	2.0736	2.0736	3.6273	1.7581		3.9747	3.4945	3.9747	3.4945
H9	3.2147	1.0598	3.2147	2.0047	3.6381	2.0047	3.6364	3.9747		1.7581	3.6364	3.9747
H10	3.1602	1.0653	3.1602	2.0736	3.6273	2.0736	3.9747	3.4945	1.7581		3.9747	3.4945
H11	3.2147	3.2147	1.0598	3.6381	2.0047	2.0047	3.6364	3.9747	3.6364	3.9747		1.7581
H12	3.1602	3.1602	1.0653	3.6273	2.0736	2.0736	3.9747	3.4945	3.9747	3.4945	1.7581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	119.375	C1	O5	C3	119.375
C2	O6	C3	119.375	O4	C1	O5	119.496
O4	C1	H7	103.831	O4	C1	H8	108.906
O4	C2	O6	119.496	O4	C2	H9	103.831
O4	C2	H10	108.906	O5	C1	H7	103.831
O5	C1	H8	108.906	O5	C3	O6	119.496
O5	C3	H11	103.831	O5	C3	H12	108.906
O6	C2	H9	103.831	O6	C2	H10	108.906
O6	C3	H11	103.831	O6	C3	H12	108.906
H7	C1	H8	111.646	H9	C2	H10	111.646
H11	C3	H12	111.646

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.062
2	C	0.062
3	C	0.062
4	O	-0.236
5	O	-0.236
6	O	-0.236
7	H	0.110
8	H	0.063
9	H	0.110
10	H	0.063
11	H	0.110
12	H	0.063

<r²>	127.620
(<r²>)^1/2	11.297

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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