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	hartrees
Energy at 0K	-343.589544
Energy at 298.15K
HF Energy	-343.589544
Nuclear repulsion energy	269.553971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3166	3048	6.29
2	A₁	2965	2854	189.59
3	A₁	1523	1467	4.64
4	A₁	1237	1191	22.26
5	A₁	979	942	79.59
6	A₁	754	726	0.25
7	A₁	456	439	20.97
8	A₂	1401	1349	0.00
9	A₂	1248	1202	0.00
10	A₂	950	914	0.00
11	E	3163	3045	25.10
11	E	3163	3045	25.10
12	E	2949	2839	25.44
12	E	2949	2839	25.44
13	E	1506	1450	1.56
13	E	1506	1450	1.56
14	E	1441	1387	28.19
14	E	1441	1387	28.19
15	E	1327	1278	1.26
15	E	1327	1278	1.26
16	E	1189	1144	227.75
16	E	1189	1144	227.75
17	E	1078	1037	64.02
17	E	1078	1037	64.03
18	E	946	911	61.19
18	E	946	911	61.18
19	E	526	507	8.47
19	E	526	507	8.47
20	E	291	280	0.15
20	E	291	280	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.338	0.179
C2	-1.159	-0.669	0.179
C3	1.159	-0.669	0.179
O4	-1.168	0.674	-0.262
O5	1.168	0.674	-0.262
O6	0.000	-1.349	-0.262
H7	0.000	2.334	-0.262
H8	0.000	1.393	1.283
H9	-2.021	-1.167	-0.262
H10	-1.207	-0.697	1.283
H11	2.021	-1.167	-0.262
H12	1.207	-0.697	1.283

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3179	2.3179	1.4139	1.4139	2.7227	1.0890	1.1054	3.2492	2.6107	3.2492	2.6107
C2	2.3179		2.3179	1.4139	2.7227	1.4139	3.2492	2.6107	1.0890	1.1054	3.2492	2.6107
C3	2.3179	2.3179		2.7227	1.4139	1.4139	3.2492	2.6107	3.2492	2.6107	1.0890	1.1054
O4	1.4139	1.4139	2.7227		2.3358	2.3358	2.0296	2.0659	2.0296	2.0659	3.6827	3.1471
O5	1.4139	2.7227	1.4139	2.3358		2.3358	2.0296	2.0659	3.6827	3.1471	2.0296	2.0659
O6	2.7227	1.4139	1.4139	2.3358	2.3358		3.6827	3.1471	2.0296	2.0659	2.0296	2.0659
H7	1.0890	3.2492	3.2492	2.0296	2.0296	3.6827		1.8087	4.0429	3.6094	4.0429	3.6094
H8	1.1054	2.6107	2.6107	2.0659	2.0659	3.1471	1.8087		3.6094	2.4132	3.6094	2.4132
H9	3.2492	1.0890	3.2492	2.0296	3.6827	2.0296	4.0429	3.6094		1.8087	4.0429	3.6094
H10	2.6107	1.1054	2.6107	2.0659	3.1471	2.0659	3.6094	2.4132	1.8087		3.6094	2.4132
H11	3.2492	3.2492	1.0890	3.6827	2.0296	2.0296	4.0429	3.6094	4.0429	3.6094		1.8087
H12	2.6107	2.6107	1.1054	3.1471	2.0659	2.0659	3.6094	2.4132	3.6094	2.4132	1.8087

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	110.103	C1	O5	C3	110.103
C2	O6	C3	110.103	O4	C1	O5	111.375
O4	C1	H7	107.653	O4	C1	H8	109.562
O4	C2	O6	111.375	O4	C2	H9	107.653
O4	C2	H10	109.562	O5	C1	H7	107.653
O5	C1	H8	109.562	O5	C3	O6	111.375
O5	C3	H11	107.653	O5	C3	H12	109.562
O6	C2	H9	107.653	O6	C2	H10	109.562
O6	C3	H11	107.653	O6	C3	H12	109.562
H7	C1	H8	111.016	H9	C2	H10	111.016
H11	C3	H12	111.016

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

using model chemistry: B3LYPultrafine/6-31+G**

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	0.096
2	C	0.096
3	C	0.096
4	O	-0.358
5	O	-0.358
6	O	-0.358
7	H	0.146
8	H	0.116
9	H	0.146
10	H	0.116
11	H	0.146
12	H	0.116

<r²>	127.794
(<r²>)^1/2	11.305

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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