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	hartrees
Energy at 0K	-338.749092
Energy at 298.15K
HF Energy	-338.749092
Nuclear repulsion energy	262.395379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3429	3028	4.69
2	A₁	3223	2846	55.87
3	A₁	1628	1438	4.84
4	A₁	1276	1126	5.26
5	A₁	995	878	25.44
6	A₁	723	638	7.36
7	A₁	475	419	13.12
8	A₂	1424	1258	0.00
9	A₂	1296	1145	0.00
10	A₂	1096	968	0.00
11	E	3425	3024	0.00
11	E	3425	3024	0.00
12	E	3221	2845	14.86
12	E	3221	2845	14.86
13	E	1623	1433	0.43
13	E	1623	1433	0.43
14	E	1523	1345	31.97
14	E	1523	1345	31.97
15	E	1385	1223	1.67
15	E	1385	1223	1.67
16	E	1208	1067	78.78
16	E	1208	1067	78.78
17	E	1108	978	4.03
17	E	1108	978	4.03
18	E	1002	885	7.62
18	E	1002	885	7.62
19	E	525	464	6.12
19	E	525	464	6.12
20	E	305	269	0.42
20	E	305	269	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.341	0.205
C2	-1.161	-0.671	0.205
C3	1.161	-0.671	0.205
O4	-1.216	0.702	-0.297
O5	1.216	0.702	-0.297
O6	0.000	-1.404	-0.297
H7	0.000	2.384	-0.177
H8	0.000	1.349	1.327
H9	-2.064	-1.192	-0.177
H10	-1.168	-0.675	1.327
H11	2.064	-1.192	-0.177
H12	1.168	-0.675	1.327

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3229	2.3229	1.4626	1.4626	2.7907	1.1103	1.1225	3.2899	2.5862	3.2899	2.5862
C2	2.3229		2.3229	1.4626	2.7907	1.4626	3.2899	2.5862	1.1103	1.1225	3.2899	2.5862
C3	2.3229	2.3229		2.7907	1.4626	1.4626	3.2899	2.5862	3.2899	2.5862	1.1103	1.1225
O4	1.4626	1.4626	2.7907		2.4317	2.4317	2.0788	2.1301	2.0788	2.1301	3.7896	3.1969
O5	1.4626	2.7907	1.4626	2.4317		2.4317	2.0788	2.1301	3.7896	3.1969	2.0788	2.1301
O6	2.7907	1.4626	1.4626	2.4317	2.4317		3.7896	3.1969	2.0788	2.1301	2.0788	2.1301
H7	1.1103	3.2899	3.2899	2.0788	2.0788	3.7896		1.8256	4.1288	3.6030	4.1288	3.6030
H8	1.1225	2.5862	2.5862	2.1301	2.1301	3.1969	1.8256		3.6030	2.3369	3.6030	2.3369
H9	3.2899	1.1103	3.2899	2.0788	3.7896	2.0788	4.1288	3.6030		1.8256	4.1288	3.6030
H10	2.5862	1.1225	2.5862	2.1301	3.1969	2.1301	3.6030	2.3369	1.8256		3.6030	2.3369
H11	3.2899	3.2899	1.1103	3.7896	2.0788	2.0788	4.1288	3.6030	4.1288	3.6030		1.8256
H12	2.5862	2.5862	1.1225	3.1969	2.1301	2.1301	3.6030	2.3369	3.6030	2.3369	1.8256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	105.144	C1	O5	C3	105.144
C2	O6	C3	105.144	O4	C1	O5	112.463
O4	C1	H7	106.996	O4	C1	H8	110.279
O4	C2	O6	112.463	O4	C2	H9	106.996
O4	C2	H10	110.279	O5	C1	H7	106.996
O5	C1	H8	110.279	O5	C3	O6	112.463
O5	C3	H11	106.996	O5	C3	H12	110.279
O6	C2	H9	106.996	O6	C2	H10	110.279
O6	C3	H11	106.996	O6	C3	H12	110.279
H7	C1	H8	109.696	H9	C2	H10	109.696
H11	C3	H12	109.696

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

using model chemistry: HSEh1PBE/STO-3G

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	0.020
2	C	0.020
3	C	0.020
4	O	-0.187
5	O	-0.187
6	O	-0.187
7	H	0.099
8	H	0.068
9	H	0.099
10	H	0.068
11	H	0.099
12	H	0.068

<r²>	130.810
(<r²>)^1/2	11.437

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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