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	hartrees
Energy at 0K	-1656.856559
Energy at 298.15K	-1656.859182
HF Energy	-1655.529456
Nuclear repulsion energy	640.221751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1328	1259	0.00
2	A₁'	1035	981	0.00
3	A₁'	411	390	0.00
4	A₂'	1110	1052	0.00
5	A₂'	511	485	0.00
6	A₂"	773	732	12.18
7	A₂"	139	132	0.10
8	E'	1614	1530	559.47
8	E'	1614	1530	559.47
9	E'	1349	1279	295.62
9	E'	1349	1279	295.62
10	E'	892	846	143.49
10	E'	892	846	143.49
11	E'	481	456	1.31
11	E'	481	456	1.31
12	E'	212	201	0.08
12	E'	212	201	0.08
13	E"	628	595	0.00
13	E"	628	595	0.00
14	E"	169	160	0.00
14	E"	169	160	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.276
C2	1.105	-0.638
C3	-1.105	-0.638
N4	0.000	-1.367
N5	-1.184	0.683
N6	1.184	0.683
Cl7	0.000	3.002
Cl8	2.600	-1.501
Cl9	-2.600	-1.501

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2110	2.2110	2.6431	1.3239	1.3239	1.7257	3.8046	3.8046
C2	2.2110		2.2110	1.3239	2.6431	1.3239	3.8046	1.7257	3.8046
C3	2.2110	2.2110		1.3239	1.3239	2.6431	3.8046	3.8046	1.7257
N4	2.6431	1.3239	1.3239		2.3670	2.3670	4.3688	2.6035	2.6035
N5	1.3239	2.6431	1.3239	2.3670		2.3670	2.6035	4.3688	2.6035
N6	1.3239	1.3239	2.6431	2.3670	2.3670		2.6035	2.6035	4.3688
Cl7	1.7257	3.8046	3.8046	4.3688	2.6035	2.6035		5.2000	5.2000
Cl8	3.8046	1.7257	3.8046	2.6035	4.3688	2.6035	5.2000		5.2000
Cl9	3.8046	3.8046	1.7257	2.6035	2.6035	4.3688	5.2000	5.2000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.241	C1	N6	C2	113.241
C2	N4	C3	113.241	N4	C2	N5	63.380
N4	C2	N6	126.759	N4	C2	Cl8	116.620
N4	C3	Cl9	116.620	N5	C1	N6	126.759
N5	C1	Cl7	116.620	N5	C3	Cl9	116.620
N6	C1	Cl7	116.620	N6	C2	Cl8	116.620

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

using model chemistry: CCD/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: CCD/TZVP

States and conformations

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