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	hartrees
Energy at 0K	-68.392326
Energy at 298.15K	-68.402021
Nuclear repulsion energy	150.987088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3180	3044	10.54
2	A₁	2978	2850	248.92
3	A₁	1506	1442	4.28
4	A₁	1232	1179	22.37
5	A₁	999	957	78.85
6	A₁	754	721	2.89
7	A₁	456	437	15.73
8	A₂	1399	1339	0.00
9	A₂	1244	1191	0.00
10	A₂	1016	972	0.00
11	E	3175	3039	44.40
11	E	3175	3039	44.36
12	E	2967	2840	30.29
12	E	2967	2840	30.35
13	E	1492	1428	3.31
13	E	1492	1428	3.33
14	E	1449	1387	38.28
14	E	1449	1387	38.20
15	E	1324	1267	1.43
15	E	1324	1267	1.41
16	E	1215	1163	276.98
16	E	1215	1163	276.81
17	E	1090	1043	26.71
17	E	1090	1043	26.70
18	E	987	945	50.19
18	E	987	945	50.07
19	E	523	500	8.36
19	E	522	500	8.36
20	E	289	277	0.06
20	E	289	277	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.325	0.183
C2	-1.147	-0.662	0.183
C3	1.147	-0.662	0.183
O4	-1.167	0.674	-0.270
O5	1.167	0.674	-0.270
O6	0.000	-1.348	-0.270
H7	0.000	2.341	-0.230
H8	0.000	1.351	1.297
H9	-2.027	-1.170	-0.230
H10	-1.170	-0.675	1.297
H11	2.027	-1.170	-0.230
H12	1.170	-0.675	1.297

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2943	2.2943	1.4110	1.4110	2.7106	1.0970	1.1150	3.2413	2.5713	3.2413	2.5713
C2	2.2943		2.2943	1.4110	2.7106	1.4110	3.2413	2.5713	1.0970	1.1150	3.2413	2.5713
C3	2.2943	2.2943		2.7106	1.4110	1.4110	3.2413	2.5713	3.2413	2.5713	1.0970	1.1150
O4	1.4110	1.4110	2.7106		2.3345	2.3345	2.0355	2.0684	2.0355	2.0684	3.6890	3.1209
O5	1.4110	2.7106	1.4110	2.3345		2.3345	2.0355	2.0684	3.6890	3.1209	2.0355	2.0684
O6	2.7106	1.4110	1.4110	2.3345	2.3345		3.6890	3.1209	2.0355	2.0684	2.0355	2.0684
H7	1.0970	3.2413	3.2413	2.0355	2.0355	3.6890		1.8203	4.0547	3.5778	4.0547	3.5778
H8	1.1150	2.5713	2.5713	2.0684	2.0684	3.1209	1.8203		3.5778	2.3398	3.5778	2.3398
H9	3.2413	1.0970	3.2413	2.0355	3.6890	2.0355	4.0547	3.5778		1.8203	4.0547	3.5778
H10	2.5713	1.1150	2.5713	2.0684	3.1209	2.0684	3.5778	2.3398	1.8203		3.5778	2.3398
H11	3.2413	3.2413	1.0970	3.6890	2.0355	2.0355	4.0547	3.5778	4.0547	3.5778		1.8203
H12	2.5713	2.5713	1.1150	3.1209	2.0684	2.0684	3.5778	2.3398	3.5778	2.3398	1.8203

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.778	C1	O5	C3	108.778
C2	O6	C3	108.778	O4	C1	O5	111.627
O4	C1	H7	107.845	O4	C1	H8	109.376
O4	C2	O6	111.627	O4	C2	H9	107.845
O4	C2	H10	109.376	O5	C1	H7	107.845
O5	C1	H8	109.376	O5	C3	O6	111.627
O5	C3	H11	107.845	O5	C3	H12	109.376
O6	C2	H9	107.845	O6	C2	H10	109.376
O6	C3	H11	107.845	O6	C3	H12	109.376
H7	C1	H8	110.760	H9	C2	H10	110.760
H11	C3	H12	110.760

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

using model chemistry: B1B95/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	-0.263
2	C	-0.263
3	C	-0.263
4	O	-0.125
5	O	-0.125
6	O	-0.125
7	H	0.244
8	H	0.144
9	H	0.244
10	H	0.144
11	H	0.244
12	H	0.144

	x	y	z
x	5.940	0.000	0.000
y	0.000	5.937	-0.001
z	0.000	-0.001	4.927

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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