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	hartrees
Energy at 0K	-343.493103
Energy at 298.15K	-343.502710
HF Energy	-343.493103
Nuclear repulsion energy	269.440707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3086	3045	7.18
2	A₁	2883	2845	201.21
3	A₁	1485	1465	5.05
4	A₁	1213	1197	19.02
5	A₁	953	940	69.82
6	A₁	734	724	0.02
7	A₁	457	451	18.33
8	A₂	1368	1351	0.00
9	A₂	1217	1201	0.00
10	A₂	850	839	0.00
11	E	3082	3042	32.57
11	E	3082	3042	32.55
12	E	2865	2828	28.35
12	E	2865	2828	28.37
13	E	1468	1449	1.69
13	E	1468	1449	1.69
14	E	1402	1384	16.06
14	E	1402	1384	16.06
15	E	1297	1280	0.69
15	E	1297	1280	0.69
16	E	1145	1130	173.83
16	E	1145	1130	173.78
17	E	1047	1033	92.42
17	E	1047	1033	92.42
18	E	909	897	69.15
18	E	909	897	69.17
19	E	518	511	6.83
19	E	518	511	6.82
20	E	288	285	0.05
20	E	288	285	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.334	0.182
C2	-1.155	-0.667	0.182
C3	1.155	-0.667	0.182
O4	-1.171	0.676	-0.266
O5	1.171	0.676	-0.266
O6	0.000	-1.352	-0.266
H7	0.000	2.336	-0.248
H8	0.000	1.374	1.288
H9	-2.023	-1.168	-0.248
H10	-1.190	-0.687	1.288
H11	2.023	-1.168	-0.248
H12	1.190	-0.687	1.288

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3103	2.3103	1.4156	1.4156	2.7228	1.0901	1.1071	3.2457	2.5927	3.2457	2.5927
C2	2.3103		2.3103	1.4156	2.7228	1.4156	3.2457	2.5927	1.0901	1.1071	3.2457	2.5927
C3	2.3103	2.3103		2.7228	1.4156	1.4156	3.2457	2.5927	3.2457	2.5927	1.0901	1.1071
O4	1.4156	1.4156	2.7228		2.3415	2.3415	2.0312	2.0670	2.0312	2.0670	3.6876	3.1374
O5	1.4156	2.7228	1.4156	2.3415		2.3415	2.0312	2.0670	3.6876	3.1374	2.0312	2.0670
O6	2.7228	1.4156	1.4156	2.3415	2.3415		3.6876	3.1374	2.0312	2.0670	2.0312	2.0670
H7	1.0901	3.2457	3.2457	2.0312	2.0312	3.6876		1.8125	4.0456	3.5930	4.0456	3.5930
H8	1.1071	2.5927	2.5927	2.0670	2.0670	3.1374	1.8125		3.5930	2.3791	3.5930	2.3791
H9	3.2457	1.0901	3.2457	2.0312	3.6876	2.0312	4.0456	3.5930		1.8125	4.0456	3.5930
H10	2.5927	1.1071	2.5927	2.0670	3.1374	2.0670	3.5930	2.3791	1.8125		3.5930	2.3791
H11	3.2457	3.2457	1.0901	3.6876	2.0312	2.0312	4.0456	3.5930	4.0456	3.5930		1.8125
H12	2.5927	2.5927	1.1071	3.1374	2.0670	2.0670	3.5930	2.3791	3.5930	2.3791	1.8125

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.378	C1	O5	C3	109.378
C2	O6	C3	109.378	O4	C1	O5	111.590
O4	C1	H7	107.611	O4	C1	H8	109.432
O4	C2	O6	111.590	O4	C2	H9	107.611
O4	C2	H10	109.432	O5	C1	H7	107.611
O5	C1	H8	109.432	O5	C3	O6	111.590
O5	C3	H11	107.611	O5	C3	H12	109.432
O6	C2	H9	107.611	O6	C2	H10	109.432
O6	C3	H11	107.611	O6	C3	H12	109.432
H7	C1	H8	111.153	H9	C2	H10	111.153
H11	C3	H12	111.153

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.430
2	C	0.430
3	C	0.430
4	O	-0.638
5	O	-0.638
6	O	-0.638
7	H	0.100
8	H	0.108
9	H	0.100
10	H	0.108
11	H	0.100
12	H	0.108

	x	y	z
x	7.841	0.000	0.000
y	0.000	7.843	-0.000
z	0.000	-0.000	6.781

<r²>	127.564
(<r²>)^1/2	11.294

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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