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	hartrees
Energy at 0K	-1639.648200
Energy at 298.15K	-1639.649676
HF Energy	-1639.648200
Nuclear repulsion energy	612.583558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1289	1178	0.00
2	A₁'	837	765	0.00
3	A₁'	389	355	0.00
4	A₂'	1052	961	0.00
5	A₂'	440	402	0.00
6	A₂"	680	622	12.13
7	A₂"	131	120	1.64
8	E'	1369	1251	278.20
8	E'	1369	1251	278.20
9	E'	1191	1088	293.70
9	E'	1191	1088	293.70
10	E'	824	752	57.70
10	E'	824	752	57.70
11	E'	431	394	1.00
11	E'	431	394	1.00
12	E'	189	173	0.56
12	E'	189	173	0.56
13	E"	553	506	0.00
13	E"	553	506	0.00
14	E"	150	137	0.00
14	E"	150	137	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.319
C2	1.142	-0.659
C3	-1.142	-0.659
N4	0.000	-1.472
N5	-1.275	0.736
N6	1.275	0.736
Cl7	0.000	3.118
Cl8	2.700	-1.559
Cl9	-2.700	-1.559

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2838	2.2838	2.7907	1.4017	1.4017	1.7994	3.9461	3.9461
C2	2.2838		2.2839	1.4017	2.7907	1.4017	3.9461	1.7994	3.9461
C3	2.2838	2.2839		1.4017	1.4017	2.7907	3.9461	3.9461	1.7994
N4	2.7907	1.4017	1.4017		2.5497	2.5497	4.5901	2.7017	2.7017
N5	1.4017	2.7907	1.4017	2.5497		2.5497	2.7017	4.5901	2.7017
N6	1.4017	1.4017	2.7907	2.5497	2.5497		2.7017	2.7017	4.5901
Cl7	1.7994	3.9461	3.9461	4.5901	2.7017	2.7017		5.4006	5.4006
Cl8	3.9461	1.7994	3.9461	2.7017	4.5901	2.7017	5.4006		5.4006
Cl9	3.9461	3.9461	1.7994	2.7017	2.7017	4.5901	5.4006	5.4006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	109.115	C1	N6	C2	109.115
C2	N4	C3	109.115	N4	C2	N5	65.442
N4	C2	N6	130.885	N4	C2	Cl8	114.558
N4	C3	Cl9	114.558	N5	C1	N6	130.885
N5	C1	Cl7	114.558	N5	C3	Cl9	114.558
N6	C1	Cl7	114.558	N6	C2	Cl8	114.558

All results from a given calculation for C₃Cl₃N₃ (1,3,5-Triazine, 2,4,6-trichloro-)

using model chemistry: PBEPBE/STO-3G

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	0.180
2	C	0.180
3	C	0.180
4	N	-0.158
5	N	-0.158
6	N	-0.158
7	Cl	-0.022
8	Cl	-0.022
9	Cl	-0.022

<r²>	615.841
(<r²>)^1/2	24.816

All results from a given calculation for C3Cl3N3 (1,3,5-Triazine, 2,4,6-trichloro-)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for C₃Cl₃N₃ (1,3,5-Triazine, 2,4,6-trichloro-)