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	hartrees
Energy at 0K	-343.260676
Energy at 298.15K
HF Energy	-342.945150
Nuclear repulsion energy	270.275658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3182	3047	9.69
2	A₁	2969	2844	201.39
3	A₁	1510	1446	4.26
4	A₁	1247	1194	24.17
5	A₁	994	952	82.54
6	A₁	762	730	0.54
7	A₁	467	447	19.05
8	A₂	1398	1339	0.00
9	A₂	1250	1198	0.00
10	A₂	977	936	0.00
11	E	3178	3044	34.32
11	E	3178	3044	34.33
12	E	2951	2826	25.65
12	E	2951	2826	25.65
13	E	1493	1430	2.11
13	E	1493	1430	2.11
14	E	1446	1385	35.86
14	E	1446	1385	35.86
15	E	1331	1274	1.10
15	E	1331	1274	1.10
16	E	1200	1149	240.62
16	E	1200	1149	240.62
17	E	1085	1039	46.04
17	E	1085	1039	46.05
18	E	972	931	40.24
18	E	972	931	40.24
19	E	534	512	7.40
19	E	534	512	7.40
20	E	297	285	0.13
20	E	297	285	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.327	0.181
C2	-1.149	-0.663	0.181
C3	1.149	-0.663	0.181
O4	-1.166	0.673	-0.267
O5	1.166	0.673	-0.267
O6	0.000	-1.347	-0.267
H7	0.000	2.335	-0.247
H8	0.000	1.371	1.293
H9	-2.022	-1.167	-0.247
H10	-1.188	-0.686	1.293
H11	2.022	-1.167	-0.247
H12	1.188	-0.686	1.293

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2978	2.2978	1.4097	1.4097	2.7105	1.0951	1.1125	3.2390	2.5875	3.2390	2.5875
C2	2.2978		2.2978	1.4097	2.7105	1.4097	3.2390	2.5875	1.0951	1.1125	3.2390	2.5875
C3	2.2978	2.2978		2.7105	1.4097	1.4097	3.2390	2.5875	3.2390	2.5875	1.0951	1.1125
O4	1.4097	1.4097	2.7105		2.3324	2.3324	2.0299	2.0684	2.0299	2.0684	3.6814	3.1334
O5	1.4097	2.7105	1.4097	2.3324		2.3324	2.0299	2.0684	3.6814	3.1334	2.0299	2.0684
O6	2.7105	1.4097	1.4097	2.3324	2.3324		3.6814	3.1334	2.0299	2.0684	2.0299	2.0684
H7	1.0951	3.2390	3.2390	2.0299	2.0299	3.6814		1.8160	4.0438	3.5920	4.0438	3.5920
H8	1.1125	2.5875	2.5875	2.0684	2.0684	3.1334	1.8160		3.5920	2.3751	3.5920	2.3751
H9	3.2390	1.0951	3.2390	2.0299	3.6814	2.0299	4.0438	3.5920		1.8160	4.0438	3.5920
H10	2.5875	1.1125	2.5875	2.0684	3.1334	2.0684	3.5920	2.3751	1.8160		3.5920	2.3751
H11	3.2390	3.2390	1.0951	3.6814	2.0299	2.0299	4.0438	3.5920	4.0438	3.5920		1.8160
H12	2.5875	2.5875	1.1125	3.1334	2.0684	2.0684	3.5920	2.3751	3.5920	2.3751	1.8160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.173	C1	O5	C3	109.173
C2	O6	C3	109.173	O4	C1	O5	111.637
O4	C1	H7	107.612	O4	C1	H8	109.628
O4	C2	O6	111.637	O4	C2	H9	107.613
O4	C2	H10	109.628	O5	C1	H7	107.612
O5	C1	H8	109.628	O5	C3	O6	111.637
O5	C3	H11	107.613	O5	C3	H12	109.628
O6	C2	H9	107.612	O6	C2	H10	109.628
O6	C3	H11	107.612	O6	C3	H12	109.628
H7	C1	H8	110.694	H9	C2	H10	110.694
H11	C3	H12	110.694

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

using model chemistry: B2PLYP/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	0.283
2	C	0.283
3	C	0.283
4	O	-0.331
5	O	-0.331
6	O	-0.331
7	H	0.045
8	H	0.002
9	H	0.045
10	H	0.002
11	H	0.045
12	H	0.002

<r²>	126.621
(<r²>)^1/2	11.253

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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