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	hartrees
Energy at 0K	-68.345870
Energy at 298.15K
HF Energy	-68.345870
Nuclear repulsion energy	146.399569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3215	3114	13.24
2	A₁	2993	2898	277.33
3	A₁	1505	1458	7.64
4	A₁	1195	1157	8.73
5	A₁	912	883	74.59
6	A₁	695	673	2.66
7	A₁	419	406	25.62
8	A₂	1380	1336	0.00
9	A₂	1209	1171	0.00
10	A₂	884	856	0.00
11	E	3210	3109	27.68
11	E	3210	3109	27.66
12	E	2977	2883	38.39
12	E	2977	2883	38.37
13	E	1489	1442	0.85
13	E	1489	1442	0.84
14	E	1421	1376	14.22
14	E	1421	1376	14.21
15	E	1285	1244	0.47
15	E	1285	1244	0.47
16	E	1129	1094	147.42
16	E	1129	1094	147.42
17	E	1028	995	105.30
17	E	1028	995	105.28
18	E	867	839	49.92
18	E	867	839	49.93
19	E	487	471	12.66
19	E	487	471	12.66
20	E	265	256	0.09
20	E	265	256	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.385	0.175
C2	-1.199	-0.692	0.175
C3	1.199	-0.692	0.175
O4	-1.207	0.697	-0.284
O5	1.207	0.697	-0.284
O6	0.000	-1.394	-0.284
H7	0.000	2.379	-0.281
H8	0.000	1.430	1.286
H9	-2.060	-1.189	-0.281
H10	-1.238	-0.715	1.286
H11	2.060	-1.189	-0.281
H12	1.238	-0.715	1.286

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3987	2.3987	1.4631	1.4631	2.8163	1.0929	1.1127	3.3281	2.6793	3.3281	2.6793
C2	2.3987		2.3987	1.4631	2.8163	1.4631	3.3281	2.6793	1.0929	1.1127	3.3281	2.6793
C3	2.3987	2.3987		2.8163	1.4631	1.4631	3.3281	2.6793	3.3281	2.6793	1.0929	1.1127
O4	1.4631	1.4631	2.8163		2.4140	2.4140	2.0700	2.1120	2.0700	2.1120	3.7723	3.2310
O5	1.4631	2.8163	1.4631	2.4140		2.4140	2.0700	2.1120	3.7723	3.2310	2.0700	2.1120
O6	2.8163	1.4631	1.4631	2.4140	2.4140		3.7723	3.2310	2.0700	2.1120	2.0700	2.1120
H7	1.0929	3.3281	3.3281	2.0700	2.0700	3.7723		1.8317	4.1197	3.6821	4.1197	3.6821
H8	1.1127	2.6793	2.6793	2.1120	2.1120	3.2310	1.8317		3.6821	2.4766	3.6821	2.4766
H9	3.3281	1.0929	3.3281	2.0700	3.7723	2.0700	4.1197	3.6821		1.8317	4.1197	3.6821
H10	2.6793	1.1127	2.6793	2.1120	3.2310	2.1120	3.6821	2.4766	1.8317		3.6821	2.4766
H11	3.3281	3.3281	1.0929	3.7723	2.0700	2.0700	4.1197	3.6821	4.1197	3.6821		1.8317
H12	2.6793	2.6793	1.1127	3.2310	2.1120	2.1120	3.6821	2.4766	3.6821	2.4766	1.8317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	110.116	C1	O5	C3	110.116
C2	O6	C3	110.116	O4	C1	O5	111.169
O4	C1	H7	107.275	O4	C1	H8	109.407
O4	C2	O6	111.169	O4	C2	H9	107.275
O4	C2	H10	109.407	O5	C1	H7	107.275
O5	C1	H8	109.407	O5	C3	O6	111.169
O5	C3	H11	107.275	O5	C3	H12	109.407
O6	C2	H9	107.275	O6	C2	H10	109.407
O6	C3	H11	107.275	O6	C3	H12	109.407
H7	C1	H8	112.296	H9	C2	H10	112.296
H11	C3	H12	112.296

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

using model chemistry: B3LYP/CEP-31G

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	-0.231
2	C	-0.231
3	C	-0.231
4	O	-0.187
5	O	-0.187
6	O	-0.187
7	H	0.257
8	H	0.161
9	H	0.257
10	H	0.161
11	H	0.257
12	H	0.161

	x	y	z
x	6.208	0.000	0.000
y	0.000	6.211	-0.000
z	0.000	-0.000	4.753

<r²>	110.442
(<r²>)^1/2	10.509

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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