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	hartrees
Energy at 0K	-343.436698
Energy at 298.15K	-343.446443
Nuclear repulsion energy	271.120303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3177	3040	11.34
2	A₁	2965	2837	196.31
3	A₁	1542	1475	5.29
4	A₁	1251	1196	23.24
5	A₁	1005	961	83.50
6	A₁	766	733	0.98
7	A₁	464	444	18.32
8	A₂	1411	1350	0.00
9	A₂	1261	1206	0.00
10	A₂	990	947	0.00
11	E	3173	3036	36.49
11	E	3173	3036	36.50
12	E	2947	2820	24.90
12	E	2947	2820	24.90
13	E	1524	1458	1.72
13	E	1524	1458	1.72
14	E	1465	1401	36.92
14	E	1465	1401	36.93
15	E	1345	1287	0.89
15	E	1345	1287	0.89
16	E	1212	1160	244.03
16	E	1212	1160	244.03
17	E	1099	1051	43.39
17	E	1099	1051	43.39
18	E	983	940	41.63
18	E	983	940	41.63
19	E	531	508	8.74
19	E	531	508	8.74
20	E	296	283	0.06
20	E	296	283	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.323	0.179
C2	-1.146	-0.661	0.179
C3	1.146	-0.661	0.179
O4	-1.163	0.672	-0.264
O5	1.163	0.672	-0.264
O6	0.000	-1.343	-0.264
H7	0.000	2.327	-0.246
H8	0.000	1.369	1.286
H9	-2.015	-1.163	-0.246
H10	-1.186	-0.685	1.286
H11	2.015	-1.163	-0.246
H12	1.186	-0.685	1.286

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2913	2.2913	1.4052	1.4052	2.7029	1.0903	1.1077	3.2284	2.5808	3.2284	2.5808
C2	2.2913		2.2913	1.4052	2.7029	1.4052	3.2284	2.5808	1.0903	1.1077	3.2284	2.5808
C3	2.2913	2.2913		2.7029	1.4052	1.4052	3.2284	2.5808	3.2284	2.5808	1.0903	1.1077
O4	1.4052	1.4052	2.7029		2.3267	2.3266	2.0230	2.0602	2.0230	2.0602	3.6700	3.1243
O5	1.4052	2.7029	1.4052	2.3267		2.3266	2.0230	2.0602	3.6700	3.1243	2.0230	2.0602
O6	2.7029	1.4052	1.4052	2.3266	2.3266		3.6700	3.1243	2.0230	2.0602	2.0230	2.0602
H7	1.0903	3.2284	3.2284	2.0230	2.0230	3.6700		1.8070	4.0299	3.5807	4.0299	3.5807
H8	1.1077	2.5808	2.5808	2.0602	2.0602	3.1243	1.8070		3.5807	2.3714	3.5807	2.3714
H9	3.2284	1.0903	3.2284	2.0230	3.6700	2.0230	4.0299	3.5807		1.8070	4.0299	3.5807
H10	2.5808	1.1077	2.5808	2.0602	3.1243	2.0602	3.5807	2.3714	1.8070		3.5807	2.3714
H11	3.2284	3.2284	1.0903	3.6700	2.0230	2.0230	4.0299	3.5807	4.0299	3.5807		1.8070
H12	2.5808	2.5808	1.1077	3.1243	2.0602	2.0602	3.5807	2.3714	3.5807	2.3714	1.8070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.240	C1	O5	C3	109.240
C2	O6	C3	109.240	O4	C1	O5	111.767
O4	C1	H7	107.660	O4	C1	H8	109.568
O4	C2	O6	111.767	O4	C2	H9	107.660
O4	C2	H10	109.568	O5	C1	H7	107.660
O5	C1	H8	109.568	O5	C3	O6	111.767
O5	C3	H11	107.660	O5	C3	H12	109.568
O6	C2	H9	107.660	O6	C2	H10	109.568
O6	C3	H11	107.660	O6	C3	H12	109.568
H7	C1	H8	110.591	H9	C2	H10	110.591
H11	C3	H12	110.591

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	0.115	0.306
2	C	0.115	0.289
3	C	0.115	0.280
4	O	-0.449	-0.375
5	O	-0.449	-0.372
6	O	-0.449	-0.369
7	H	0.194	0.072
8	H	0.140	0.001
9	H	0.194	0.077
10	H	0.140	0.005
11	H	0.194	0.079
12	H	0.140	0.007

	x	y	z	Total
	0.000	0.000	1.935	1.935
CHELPG
AIM
ESP	0.002	0.000	1.979	1.979

<r²>	125.726
(<r²>)^1/2	11.213

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

using model chemistry: B3PW91/6-31G*

States and conformations

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