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	hartrees
Energy at 0K	-343.594039
Energy at 298.15K
HF Energy	-343.594039
Nuclear repulsion energy	270.645272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3131	3022	9.30
2	A₁	2935	2832	173.46
3	A₁	1521	1467	5.56
4	A₁	1248	1204	22.55
5	A₁	991	956	68.66
6	A₁	761	734	0.38
7	A₁	458	442	16.91
8	A₂	1406	1357	0.00
9	A₂	1250	1206	0.00
10	A₂	951	918	0.00
11	E	3127	3018	35.70
11	E	3127	3018	35.70
12	E	2917	2815	25.26
12	E	2917	2815	25.26
13	E	1504	1451	1.70
13	E	1504	1451	1.70
14	E	1451	1400	27.34
14	E	1451	1400	27.34
15	E	1330	1284	0.98
15	E	1330	1284	0.98
16	E	1193	1151	214.49
16	E	1193	1151	214.49
17	E	1086	1048	56.09
17	E	1086	1048	56.09
18	E	961	927	40.87
18	E	961	927	40.87
19	E	534	515	6.95
19	E	534	515	6.95
20	E	293	283	0.08
20	E	293	283	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.329	0.179
C2	-1.151	-0.664	0.179
C3	1.151	-0.664	0.179
O4	-1.164	0.672	-0.263
O5	1.164	0.672	-0.263
O6	0.000	-1.344	-0.263
H7	0.000	2.329	-0.256
H8	0.000	1.386	1.284
H9	-2.017	-1.165	-0.256
H10	-1.200	-0.693	1.284
H11	2.017	-1.165	-0.256
H12	1.200	-0.693	1.284

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3017	2.3017	1.4073	1.4073	2.7088	1.0905	1.1071	3.2364	2.5980	3.2364	2.5980
C2	2.3017		2.3017	1.4073	2.7088	1.4073	3.2364	2.5980	1.0905	1.1071	3.2364	2.5980
C3	2.3017	2.3017		2.7088	1.4073	1.4073	3.2364	2.5980	3.2364	2.5980	1.0905	1.1071
O4	1.4073	1.4073	2.7088		2.3273	2.3273	2.0250	2.0632	2.0250	2.0632	3.6728	3.1373
O5	1.4073	2.7088	1.4073	2.3273		2.3273	2.0250	2.0632	3.6728	3.1373	2.0250	2.0632
O6	2.7088	1.4073	1.4073	2.3273	2.3273		3.6728	3.1373	2.0250	2.0632	2.0250	2.0632
H7	1.0905	3.2364	3.2364	2.0250	2.0250	3.6728		1.8061	4.0341	3.5978	4.0341	3.5978
H8	1.1071	2.5980	2.5980	2.0632	2.0632	3.1373	1.8061		3.5978	2.4001	3.5978	2.4001
H9	3.2364	1.0905	3.2364	2.0250	3.6728	2.0250	4.0341	3.5978		1.8061	4.0341	3.5978
H10	2.5980	1.1071	2.5980	2.0632	3.1373	2.0632	3.5978	2.4001	1.8061		3.5978	2.4001
H11	3.2364	3.2364	1.0905	3.6728	2.0250	2.0250	4.0341	3.5978	4.0341	3.5978		1.8061
H12	2.5980	2.5980	1.1071	3.1373	2.0632	2.0632	3.5978	2.4001	3.5978	2.4001	1.8061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.720	C1	O5	C3	109.720
C2	O6	C3	109.720	O4	C1	O5	111.555
O4	C1	H7	107.652	O4	C1	H8	109.702
O4	C2	O6	111.555	O4	C2	H9	107.652
O4	C2	H10	109.702	O5	C1	H7	107.652
O5	C1	H8	109.702	O5	C3	O6	111.555
O5	C3	H11	107.652	O5	C3	H12	109.702
O6	C2	H9	107.652	O6	C2	H10	109.702
O6	C3	H11	107.652	O6	C3	H12	109.702
H7	C1	H8	110.542	H9	C2	H10	110.542
H11	C3	H12	110.542

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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	0.012
2	C	0.012
3	C	0.012
4	O	-0.224
5	O	-0.224
6	O	-0.224
7	H	0.129
8	H	0.082
9	H	0.129
10	H	0.082
11	H	0.129
12	H	0.082

<r²>	126.214
(<r²>)^1/2	11.235

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

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