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	hartrees
Energy at 0K	-343.708636
Energy at 298.15K
HF Energy	-343.708636
Nuclear repulsion energy	270.351106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3139	3040	8.08
2	A₁	2936	2843	190.52
3	A₁	1521	1472	5.93
4	A₁	1239	1199	23.50
5	A₁	977	946	75.82
6	A₁	743	720	0.79
7	A₁	445	431	15.97
8	A₂	1395	1351	0.00
9	A₂	1244	1204	0.00
10	A₂	914	885	0.00
11	E	3136	3037	31.30
11	E	3136	3037	31.31
12	E	2922	2829	22.97
12	E	2922	2829	22.97
13	E	1505	1458	1.23
13	E	1505	1458	1.23
14	E	1435	1389	19.61
14	E	1435	1389	19.60
15	E	1327	1285	0.92
15	E	1327	1285	0.92
16	E	1174	1137	203.77
16	E	1174	1137	203.78
17	E	1070	1036	71.47
17	E	1070	1036	71.48
18	E	946	916	54.21
18	E	946	916	54.20
19	E	519	502	7.75
19	E	519	502	7.75
20	E	290	281	0.03
20	E	290	281	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.327	0.184
C2	-1.150	-0.664	0.184
C3	1.150	-0.664	0.184
O4	-1.167	0.674	-0.269
O5	1.167	0.674	-0.269
O6	0.000	-1.347	-0.269
H7	0.000	2.329	-0.236
H8	0.000	1.354	1.287
H9	-2.017	-1.165	-0.236
H10	-1.172	-0.677	1.287
H11	2.017	-1.165	-0.236
H12	1.172	-0.677	1.287

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2991	2.2991	1.4121	1.4121	2.7127	1.0864	1.1035	3.2337	2.5708	3.2337	2.5708
C2	2.2991		2.2991	1.4121	2.7127	1.4121	3.2337	2.5708	1.0864	1.1035	3.2337	2.5708
C3	2.2991	2.2991		2.7127	1.4121	1.4121	3.2337	2.5708	3.2337	2.5708	1.0864	1.1035
O4	1.4121	1.4121	2.7127		2.3333	2.3332	2.0259	2.0607	2.0259	2.0607	3.6767	3.1174
O5	1.4121	2.7127	1.4121	2.3333		2.3332	2.0259	2.0607	3.6767	3.1174	2.0259	2.0607
O6	2.7127	1.4121	1.4121	2.3332	2.3332		3.6767	3.1174	2.0259	2.0607	2.0259	2.0607
H7	1.0864	3.2337	3.2337	2.0259	2.0259	3.6767		1.8086	4.0347	3.5683	4.0347	3.5683
H8	1.1035	2.5708	2.5708	2.0607	2.0607	3.1174	1.8086		3.5683	2.3450	3.5683	2.3450
H9	3.2337	1.0864	3.2337	2.0259	3.6767	2.0259	4.0347	3.5683		1.8086	4.0347	3.5683
H10	2.5708	1.1035	2.5708	2.0607	3.1174	2.0607	3.5683	2.3450	1.8086		3.5683	2.3450
H11	3.2337	3.2337	1.0864	3.6767	2.0259	2.0259	4.0347	3.5683	4.0347	3.5683		1.8086
H12	2.5708	2.5708	1.1035	3.1174	2.0607	2.0607	3.5683	2.3450	3.5683	2.3450	1.8086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.991	C1	O5	C3	108.991
C2	O6	C3	108.991	O4	C1	O5	111.411
O4	C1	H7	107.638	O4	C1	H8	109.395
O4	C2	O6	111.411	O4	C2	H9	107.638
O4	C2	H10	109.395	O5	C1	H7	107.638
O5	C1	H8	109.395	O5	C3	O6	111.411
O5	C3	H11	107.638	O5	C3	H12	109.395
O6	C2	H9	107.638	O6	C2	H10	109.395
O6	C3	H11	107.638	O6	C3	H12	109.395
H7	C1	H8	111.356	H9	C2	H10	111.356
H11	C3	H12	111.356

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

using model chemistry: TPSSh/cc-pVTZ

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	0.164
2	C	0.164
3	C	0.164
4	O	-0.275
5	O	-0.275
6	O	-0.275
7	H	0.090
8	H	0.020
9	H	0.090
10	H	0.020
11	H	0.090
12	H	0.020

<r²>	126.386
(<r²>)^1/2	11.242

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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