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	hartrees
Energy at 0K	-343.634126
Energy at 298.15K
HF Energy	-343.634126
Nuclear repulsion energy	269.306416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3160	3057	7.53
2	A₁	2950	2854	192.93
3	A₁	1506	1457	5.55
4	A₁	1227	1186	20.91
5	A₁	967	935	71.54
6	A₁	738	714	0.81
7	A₁	448	434	16.41
8	A₂	1377	1332	0.00
9	A₂	1230	1189	0.00
10	A₂	917	887	0.00
11	E	3157	3054	29.12
11	E	3157	3054	29.13
12	E	2936	2840	25.22
12	E	2936	2840	25.23
13	E	1489	1440	1.27
13	E	1489	1440	1.26
14	E	1415	1369	18.09
14	E	1415	1369	18.09
15	E	1314	1271	1.07
15	E	1314	1271	1.07
16	E	1167	1128	208.01
16	E	1167	1128	208.01
17	E	1060	1026	59.80
17	E	1060	1026	59.81
18	E	939	908	58.56
18	E	939	908	58.55
19	E	514	498	7.88
19	E	514	498	7.88
20	E	290	281	0.06
20	E	290	281	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.334	0.185
C2	-1.155	-0.667	0.185
C3	1.155	-0.667	0.185
O4	-1.170	0.675	-0.270
O5	1.170	0.675	-0.270
O6	0.000	-1.351	-0.270
H7	0.000	2.338	-0.243
H8	0.000	1.362	1.294
H9	-2.025	-1.169	-0.243
H10	-1.180	-0.681	1.294
H11	2.025	-1.169	-0.243
H12	1.180	-0.681	1.294

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3098	2.3098	1.4174	1.4174	2.7227	1.0925	1.1089	3.2479	2.5845	3.2479	2.5845
C2	2.3098		2.3098	1.4174	2.7227	1.4174	3.2479	2.5845	1.0925	1.1089	3.2479	2.5845
C3	2.3098	2.3098		2.7227	1.4174	1.4174	3.2479	2.5845	3.2479	2.5845	1.0925	1.1089
O4	1.4174	1.4174	2.7227		2.3396	2.3396	2.0335	2.0703	2.0335	2.0703	3.6893	3.1316
O5	1.4174	2.7227	1.4174	2.3396		2.3396	2.0335	2.0703	3.6893	3.1316	2.0335	2.0703
O6	2.7227	1.4174	1.4174	2.3396	2.3396		3.6893	3.1316	2.0335	2.0703	2.0335	2.0703
H7	1.0925	3.2479	3.2479	2.0335	2.0335	3.6893		1.8207	4.0504	3.5878	4.0504	3.5878
H8	1.1089	2.5845	2.5845	2.0703	2.0703	3.1316	1.8207		3.5878	2.3596	3.5878	2.3596
H9	3.2479	1.0925	3.2479	2.0335	3.6893	2.0335	4.0504	3.5878		1.8207	4.0504	3.5878
H10	2.5845	1.1089	2.5845	2.0703	3.1316	2.0703	3.5878	2.3596	1.8207		3.5878	2.3596
H11	3.2479	3.2479	1.0925	3.6893	2.0335	2.0335	4.0504	3.5878	4.0504	3.5878		1.8207
H12	2.5845	2.5845	1.1089	3.1316	2.0703	2.0703	3.5878	2.3596	3.5878	2.3596	1.8207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.136	C1	O5	C3	109.136
C2	O6	C3	109.136	O4	C1	O5	111.238
O4	C1	H7	107.526	O4	C1	H8	109.466
O4	C2	O6	111.238	O4	C2	H9	107.526
O4	C2	H10	109.466	O5	C1	H7	107.526
O5	C1	H8	109.466	O5	C3	O6	111.238
O5	C3	H11	107.526	O5	C3	H12	109.466
O6	C2	H9	107.526	O6	C2	H10	109.466
O6	C3	H11	107.526	O6	C3	H12	109.466
H7	C1	H8	111.605	H9	C2	H10	111.605
H11	C3	H12	111.605

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

using model chemistry: TPSSh/aug-cc-pVDZ

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	1.073
2	C	1.073
3	C	1.073
4	O	-0.517
5	O	-0.517
6	O	-0.517
7	H	-0.390
8	H	-0.166
9	H	-0.390
10	H	-0.166
11	H	-0.390
12	H	-0.166

<r²>	127.490
(<r²>)^1/2	11.291

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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