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	hartrees
Energy at 0K	-343.654428
Energy at 298.15K
HF Energy	-343.654428
Nuclear repulsion energy	270.233918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3158	3052	10.99
2	A₁	2953	2853	220.31
3	A₁	1534	1482	4.69
4	A₁	1250	1208	24.70
5	A₁	984	951	86.77
6	A₁	762	737	0.20
7	A₁	459	443	19.38
8	A₂	1412	1365	0.00
9	A₂	1263	1221	0.00
10	A₂	938	906	0.00
11	E	3155	3049	36.81
11	E	3155	3049	36.81
12	E	2932	2834	28.74
12	E	2932	2834	28.74
13	E	1516	1465	2.14
13	E	1516	1465	2.14
14	E	1459	1410	28.54
14	E	1459	1410	28.54
15	E	1343	1298	0.71
15	E	1343	1298	0.71
16	E	1193	1152	206.95
16	E	1193	1152	206.94
17	E	1084	1048	82.76
17	E	1084	1048	82.76
18	E	952	920	52.57
18	E	952	920	52.57
19	E	533	515	7.67
19	E	533	515	7.67
20	E	294	284	0.15
20	E	294	284	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.332	0.178
C2	-1.154	-0.666	0.178
C3	1.154	-0.666	0.178
O4	-1.167	0.674	-0.261
O5	1.167	0.674	-0.261
O6	0.000	-1.347	-0.261
H7	0.000	2.327	-0.260
H8	0.000	1.389	1.281
H9	-2.015	-1.164	-0.260
H10	-1.203	-0.695	1.281
H11	2.015	-1.164	-0.260
H12	1.203	-0.695	1.281

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3076	2.3076	1.4101	1.4101	2.7153	1.0871	1.1042	3.2378	2.6021	3.2378	2.6021
C2	2.3076		2.3076	1.4101	2.7153	1.4101	3.2378	2.6021	1.0871	1.1042	3.2378	2.6021
C3	2.3076	2.3076		2.7153	1.4101	1.4101	3.2378	2.6021	3.2378	2.6021	1.0871	1.1042
O4	1.4101	1.4101	2.7153		2.3332	2.3332	2.0237	2.0621	2.0237	2.0621	3.6743	3.1410
O5	1.4101	2.7153	1.4101	2.3332		2.3332	2.0237	2.0621	3.6743	3.1410	2.0237	2.0621
O6	2.7153	1.4101	1.4101	2.3332	2.3332		3.6743	3.1410	2.0237	2.0621	2.0237	2.0621
H7	1.0871	3.2378	3.2378	2.0237	2.0237	3.6743		1.8039	4.0308	3.5989	4.0308	3.5989
H8	1.1042	2.6021	2.6021	2.0621	2.0621	3.1410	1.8039		3.5989	2.4059	3.5989	2.4059
H9	3.2378	1.0871	3.2378	2.0237	3.6743	2.0237	4.0308	3.5989		1.8039	4.0308	3.5989
H10	2.6021	1.1042	2.6021	2.0621	3.1410	2.0621	3.5989	2.4059	1.8039		3.5989	2.4059
H11	3.2378	3.2378	1.0871	3.6743	2.0237	2.0237	4.0308	3.5989	4.0308	3.5989		1.8039
H12	2.6021	2.6021	1.1042	3.1410	2.0621	2.0621	3.5989	2.4059	3.5989	2.4059	1.8039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.819	C1	O5	C3	109.819
C2	O6	C3	109.819	O4	C1	O5	111.650
O4	C1	H7	107.570	O4	C1	H8	109.602
O4	C2	O6	111.650	O4	C2	H9	107.570
O4	C2	H10	109.602	O5	C1	H7	107.570
O5	C1	H8	109.602	O5	C3	O6	111.650
O5	C3	H11	107.570	O5	C3	H12	109.602
O6	C2	H9	107.570	O6	C2	H10	109.602
O6	C3	H11	107.570	O6	C3	H12	109.602
H7	C1	H8	110.820	H9	C2	H10	110.820
H11	C3	H12	110.820

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

using model chemistry: B3LYPultrafine/6-311G*

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	-0.086
2	C	-0.086
3	C	-0.086
4	O	-0.320
5	O	-0.320
6	O	-0.320
7	H	0.225
8	H	0.181
9	H	0.225
10	H	0.181
11	H	0.225
12	H	0.181

<r²>	126.899
(<r²>)^1/2	11.265

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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