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	hartrees
Energy at 0K	-341.483092
Energy at 298.15K
HF Energy	-341.483092
Nuclear repulsion energy	268.059023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3406	3075	11.49
2	A₁	3201	2890	175.74
3	A₁	1693	1528	5.21
4	A₁	1328	1199	25.84
5	A₁	1037	936	116.05
6	A₁	798	720	1.92
7	A₁	406	366	40.86
8	A₂	1529	1381	0.00
9	A₂	1356	1224	0.00
10	A₂	1098	992	0.00
11	E	3400	3070	19.64
11	E	3400	3070	19.64
12	E	3184	2875	24.04
12	E	3184	2875	24.04
13	E	1673	1510	0.01
13	E	1673	1510	0.01
14	E	1573	1421	26.32
14	E	1573	1421	26.32
15	E	1428	1289	0.53
15	E	1428	1289	0.53
16	E	1292	1167	280.28
16	E	1292	1167	280.28
17	E	1157	1045	87.20
17	E	1157	1045	87.20
18	E	988	892	31.06
18	E	988	892	31.06
19	E	551	497	17.01
19	E	551	497	17.01
20	E	259	234	0.57
20	E	259	234	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.376	0.165
C2	-1.192	-0.688	0.165
C3	1.192	-0.688	0.165
O4	-1.168	0.674	-0.237
O5	1.168	0.674	-0.237
O6	0.000	-1.348	-0.237
H7	0.000	2.323	-0.333
H8	0.000	1.494	1.244
H9	-2.012	-1.162	-0.333
H10	-1.294	-0.747	1.244
H11	2.012	-1.162	-0.333
H12	1.294	-0.747	1.244

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3834	2.3834	1.4204	1.4204	2.7537	1.0701	1.0858	3.2765	2.7104	3.2765	2.7104
C2	2.3834		2.3834	1.4204	2.7537	1.4204	3.2765	2.7104	1.0701	1.0858	3.2765	2.7104
C3	2.3834	2.3834		2.7537	1.4204	1.4204	3.2765	2.7104	3.2765	2.7104	1.0701	1.0858
O4	1.4204	1.4204	2.7537		2.3351	2.3351	2.0229	2.0567	2.0229	2.0567	3.6727	3.2051
O5	1.4204	2.7537	1.4204	2.3351		2.3351	2.0229	2.0567	3.6727	3.2051	2.0229	2.0567
O6	2.7537	1.4204	1.4204	2.3351	2.3351		3.6727	3.2051	2.0229	2.0567	2.0229	2.0567
H7	1.0701	3.2765	3.2765	2.0229	2.0229	3.6727		1.7821	4.0239	3.6862	4.0239	3.6862
H8	1.0858	2.7104	2.7104	2.0567	2.0567	3.2051	1.7821		3.6862	2.5875	3.6862	2.5875
H9	3.2765	1.0701	3.2765	2.0229	3.6727	2.0229	4.0239	3.6862		1.7821	4.0239	3.6862
H10	2.7104	1.0858	2.7104	2.0567	3.2051	2.0567	3.6862	2.5875	1.7821		3.6862	2.5875
H11	3.2765	3.2765	1.0701	3.6727	2.0229	2.0229	4.0239	3.6862	4.0239	3.6862		1.7821
H12	2.7104	2.7104	1.0858	3.2051	2.0567	2.0567	3.6862	2.5875	3.6862	2.5875	1.7821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	114.061	C1	O5	C3	114.061
C2	O6	C3	114.061	O4	C1	O5	110.568
O4	C1	H7	107.800	O4	C1	H8	109.576
O4	C2	O6	110.568	O4	C2	H9	107.800
O4	C2	H10	109.576	O5	C1	H7	107.800
O5	C1	H8	109.576	O5	C3	O6	110.568
O5	C3	H11	107.800	O5	C3	H12	109.576
O6	C2	H9	107.800	O6	C2	H10	109.576
O6	C3	H11	107.800	O6	C3	H12	109.576
H7	C1	H8	111.498	H9	C2	H10	111.498
H11	C3	H12	111.498

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

using model chemistry: HF/6-31G

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	0.314
2	C	0.314
3	C	0.314
4	O	-0.692
5	O	-0.692
6	O	-0.692
7	H	0.219
8	H	0.159
9	H	0.219
10	H	0.159
11	H	0.219
12	H	0.159

	x	y	z	Total
	0.000	0.000	2.940	2.940
CHELPG	0.000	-0.005	3.020	3.020
AIM
ESP

<r²>	129.691
(<r²>)^1/2	11.388

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

using model chemistry: HF/6-31G

States and conformations

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