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	hartrees
Energy at 0K	-1656.874663
Energy at 298.15K	-1656.877218
HF Energy	-1655.528512
Nuclear repulsion energy	639.183243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1318	1259	0.00
2	A₁'	1016	970	0.00
3	A₁'	408	390	0.00
4	A₂'	1118	1068	0.00
5	A₂'	508	485	0.00
6	A₂"	763	729	14.70
7	A₂"	137	131	0.06
8	E'	1579	1509	586.40
8	E'	1579	1509	586.40
9	E'	1328	1268	301.30
9	E'	1328	1268	301.30
10	E'	884	845	141.34
10	E'	884	845	141.34
11	E'	477	455	1.48
11	E'	477	455	1.48
12	E'	211	202	0.09
12	E'	211	202	0.09
13	E"	623	595	0.00
13	E"	623	595	0.00
14	E"	160	152	0.00
14	E"	160	152	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.278
C2	1.107	-0.639
C3	-1.107	-0.639
N4	0.000	-1.372
N5	-1.188	0.686
N6	1.188	0.686
Cl7	0.000	3.006
Cl8	2.603	-1.503
Cl9	-2.603	-1.503

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2140	2.2140	2.6498	1.3274	1.3274	1.7275	3.8093	3.8093
C2	2.2140		2.2140	1.3274	2.6498	1.3274	3.8093	1.7275	3.8093
C3	2.2140	2.2140		1.3274	1.3274	2.6498	3.8093	3.8093	1.7275
N4	2.6498	1.3274	1.3274		2.3757	2.3757	4.3774	2.6064	2.6064
N5	1.3274	2.6498	1.3274	2.3757		2.3757	2.6064	4.3774	2.6064
N6	1.3274	1.3274	2.6498	2.3757	2.3757		2.6064	2.6064	4.3774
Cl7	1.7275	3.8093	3.8093	4.3774	2.6064	2.6064		5.2061	5.2061
Cl8	3.8093	1.7275	3.8093	2.6064	4.3774	2.6064	5.2061		5.2061
Cl9	3.8093	3.8093	1.7275	2.6064	2.6064	4.3774	5.2061	5.2061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.015	C1	N6	C2	113.015
C2	N4	C3	113.015	N4	C2	N5	63.493
N4	C2	N6	126.985	N4	C2	Cl8	116.507
N4	C3	Cl9	116.507	N5	C1	N6	126.985
N5	C1	Cl7	116.507	N5	C3	Cl9	116.507
N6	C1	Cl7	116.507	N6	C2	Cl8	116.507

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

using model chemistry: QCISD/TZVP

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 C3Cl3N3 (1,3,5-Triazine, 2,4,6-trichloro-)

using model chemistry: QCISD/TZVP

States and conformations

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