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	hartrees
Energy at 0K	-342.665772
Energy at 298.15K
HF Energy	-341.671365
Nuclear repulsion energy	270.373619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3250	3063	7.31
2	A₁	3058	2881	162.67
3	A₁	1582	1491	2.62
4	A₁	1276	1202	24.08
5	A₁	1011	953	79.30
6	A₁	775	731	1.00
7	A₁	471	444	21.60
8	A₂	1433	1351	0.00
9	A₂	1284	1210	0.00
10	A₂	1069	1007	0.00
11	E	3247	3060	25.34
11	E	3247	3060	25.34
12	E	3044	2868	20.12
12	E	3044	2868	20.12
13	E	1562	1472	0.21
13	E	1562	1472	0.21
14	E	1483	1398	40.32
14	E	1483	1398	40.32
15	E	1365	1286	2.66
15	E	1365	1286	2.66
16	E	1240	1168	252.77
16	E	1240	1168	252.77
17	E	1111	1047	40.73
17	E	1111	1047	40.73
18	E	991	934	41.50
18	E	991	934	41.50
19	E	534	503	9.95
19	E	534	503	9.95
20	E	299	282	0.23
20	E	299	282	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.333	0.182
C2	-1.154	-0.666	0.182
C3	1.154	-0.666	0.182
O4	-1.164	0.672	-0.265
O5	1.164	0.672	-0.265
O6	0.000	-1.344	-0.265
H7	0.000	2.328	-0.249
H8	0.000	1.377	1.281
H9	-2.016	-1.164	-0.249
H10	-1.192	-0.688	1.281
H11	2.016	-1.164	-0.249
H12	1.192	-0.688	1.281

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3086	2.3086	1.4112	1.4112	2.7140	1.0842	1.1000	3.2378	2.5915	3.2378	2.5915
C2	2.3086		2.3086	1.4112	2.7140	1.4112	3.2378	2.5915	1.0842	1.1000	3.2378	2.5915
C3	2.3086	2.3086		2.7140	1.4112	1.4112	3.2378	2.5915	3.2378	2.5915	1.0842	1.1000
O4	1.4112	1.4112	2.7140		2.3281	2.3280	2.0240	2.0598	2.0240	2.0598	3.6719	3.1297
O5	1.4112	2.7140	1.4112	2.3281		2.3280	2.0240	2.0598	3.6719	3.1297	2.0240	2.0598
O6	2.7140	1.4112	1.4112	2.3280	2.3280		3.6719	3.1297	2.0240	2.0598	2.0240	2.0598
H7	1.0842	3.2378	3.2378	2.0240	2.0240	3.6719		1.8014	4.0319	3.5861	4.0319	3.5861
H8	1.1000	2.5915	2.5915	2.0598	2.0598	3.1297	1.8014		3.5861	2.3849	3.5861	2.3849
H9	3.2378	1.0842	3.2378	2.0240	3.6719	2.0240	4.0319	3.5861		1.8014	4.0319	3.5861
H10	2.5915	1.1000	2.5915	2.0598	3.1297	2.0598	3.5861	2.3849	1.8014		3.5861	2.3849
H11	3.2378	3.2378	1.0842	3.6719	2.0240	2.0240	4.0319	3.5861	4.0319	3.5861		1.8014
H12	2.5915	2.5915	1.1000	3.1297	2.0598	2.0598	3.5861	2.3849	3.5861	2.3849	1.8014

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.757	C1	O5	C3	109.757
C2	O6	C3	109.758	O4	C1	O5	111.145
O4	C1	H7	107.687	O4	C1	H8	109.592
O4	C2	O6	111.145	O4	C2	H9	107.687
O4	C2	H10	109.592	O5	C1	H7	107.687
O5	C1	H8	109.592	O5	C3	O6	111.145
O5	C3	H11	107.687	O5	C3	H12	109.592
O6	C2	H9	107.687	O6	C2	H10	109.592
O6	C3	H11	107.687	O6	C3	H12	109.592
H7	C1	H8	111.116	H9	C2	H10	111.116
H11	C3	H12	111.116

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

using model chemistry: CCD/6-31+G**

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

using model chemistry: CCD/6-31+G**

States and conformations

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