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	hartrees
Energy at 0K	-343.446180
Energy at 298.15K
HF Energy	-343.054220
Nuclear repulsion energy	271.109613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3172	3172	5.06
2	A₁	2978	2978	167.85
3	A₁	1539	1539	5.21
4	A₁	1254	1254	20.67
5	A₁	991	991	72.87
6	A₁	761	761	0.27
7	A₁	468	468	19.33
8	A₂	1413	1413	0.00
9	A₂	1261	1261	0.00
10	A₂	959	959	0.00
11	E	3170	3170	24.55
11	E	3170	3170	24.55
12	E	2964	2964	22.71
12	E	2964	2964	22.71
13	E	1522	1522	1.20
13	E	1522	1522	1.20
14	E	1448	1448	17.67
14	E	1448	1448	17.67
15	E	1341	1341	1.54
15	E	1341	1341	1.55
16	E	1201	1201	213.00
16	E	1201	1201	213.00
17	E	1090	1090	67.42
17	E	1090	1090	67.43
18	E	955	955	59.13
18	E	955	955	59.13
19	E	532	532	8.14
19	E	532	532	8.15
20	E	298	298	0.07
20	E	298	298	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.328	0.180
C2	-1.150	-0.664	0.180
C3	1.150	-0.664	0.180
O4	-1.161	0.671	-0.264
O5	1.161	0.671	-0.264
O6	0.000	-1.341	-0.264
H7	0.000	2.325	-0.246
H8	0.000	1.369	1.279
H9	-2.013	-1.162	-0.246
H10	-1.185	-0.684	1.279
H11	2.013	-1.162	-0.246
H12	1.185	-0.684	1.279

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3006	2.3006	1.4067	1.4067	2.7061	1.0838	1.0999	3.2307	2.5814	3.2307	2.5814
C2	2.3006		2.3006	1.4067	2.7061	1.4067	3.2307	2.5814	1.0838	1.0999	3.2307	2.5814
C3	2.3006	2.3006		2.7061	1.4067	1.4067	3.2307	2.5814	3.2307	2.5814	1.0838	1.0999
O4	1.4067	1.4067	2.7061		2.3229	2.3229	2.0211	2.0539	2.0211	2.0539	3.6657	3.1185
O5	1.4067	2.7061	1.4067	2.3229		2.3229	2.0211	2.0539	3.6657	3.1185	2.0211	2.0539
O6	2.7061	1.4067	1.4067	2.3229	2.3229		3.6657	3.1185	2.0211	2.0539	2.0211	2.0539
H7	1.0838	3.2307	3.2307	2.0211	2.0211	3.6657		1.8004	4.0263	3.5758	4.0263	3.5758
H8	1.0999	2.5814	2.5814	2.0539	2.0539	3.1185	1.8004		3.5758	2.3707	3.5758	2.3707
H9	3.2307	1.0838	3.2307	2.0211	3.6657	2.0211	4.0263	3.5758		1.8004	4.0263	3.5758
H10	2.5814	1.0999	2.5814	2.0539	3.1185	2.0539	3.5758	2.3707	1.8004		3.5758	2.3707
H11	3.2307	3.2307	1.0838	3.6657	2.0211	2.0211	4.0263	3.5758	4.0263	3.5758		1.8004
H12	2.5814	2.5814	1.0999	3.1185	2.0539	2.0539	3.5758	2.3707	3.5758	2.3707	1.8004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.713	C1	O5	C3	109.713
C2	O6	C3	109.713	O4	C1	O5	111.307
O4	C1	H7	107.789	O4	C1	H8	109.438
O4	C2	O6	111.307	O4	C2	H9	107.789
O4	C2	H10	109.438	O5	C1	H7	107.789
O5	C1	H8	109.438	O5	C3	O6	111.307
O5	C3	H11	107.789	O5	C3	H12	109.438
O6	C2	H9	107.789	O6	C2	H10	109.438
O6	C3	H11	107.789	O6	C3	H12	109.438
H7	C1	H8	111.068	H9	C2	H10	111.068
H11	C3	H12	111.068

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

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	0.403
2	C	0.403
3	C	0.403
4	O	-0.680
5	O	-0.680
6	O	-0.680
7	H	0.142
8	H	0.135
9	H	0.142
10	H	0.135
11	H	0.142
12	H	0.135

<r²>	126.410
(<r²>)^1/2	11.243

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

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