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	hartrees
Energy at 0K	-1658.369029
Energy at 298.15K	-1658.371667
HF Energy	-1658.369029
Nuclear repulsion energy	641.564949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1308	1250	0.00
2	A₁'	1008	963	0.00
3	A₁'	414	396	0.00
4	A₂'	1276	1219	0.00
5	A₂'	513	490	0.00
6	A₂"	821	784	13.23
7	A₂"	142	135	0.04
8	E'	1593	1522	664.28
8	E'	1593	1522	664.29
9	E'	1334	1274	334.43
9	E'	1334	1274	334.40
10	E'	883	843	188.22
10	E'	883	843	188.24
11	E'	475	454	2.24
11	E'	475	454	2.24
12	E'	213	204	0.21
12	E'	213	204	0.21
13	E"	661	632	0.00
13	E"	661	632	0.00
14	E"	163	156	0.00
14	E"	163	156	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	-1.369
N5	-1.186	0.685
N6	1.186	0.685
Cl7	0.000	2.992
Cl8	2.592	-1.496
Cl9	-2.592	-1.496

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2142	2.2142	2.6477	1.3262	1.3262	1.7141	3.7966	3.7966
C2	2.2142		2.2142	1.3262	2.6477	1.3262	3.7966	1.7141	3.7966
C3	2.2142	2.2142		1.3262	1.3262	2.6477	3.7966	3.7966	1.7141
N4	2.6477	1.3262	1.3262		2.3718	2.3718	4.3618	2.5946	2.5946
N5	1.3262	2.6477	1.3262	2.3718		2.3718	2.5946	4.3618	2.5946
N6	1.3262	1.3262	2.6477	2.3718	2.3718		2.5946	2.5946	4.3618
Cl7	1.7141	3.7966	3.7966	4.3618	2.5946	2.5946		5.1831	5.1831
Cl8	3.7966	1.7141	3.7966	2.5946	4.3618	2.5946	5.1831		5.1831
Cl9	3.7966	3.7966	1.7141	2.5946	2.5946	4.3618	5.1831	5.1831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.186	C1	N6	C2	113.186
C2	N4	C3	113.186	N4	C2	N5	63.407
N4	C2	N6	126.814	N4	C2	Cl8	116.593
N4	C3	Cl9	116.593	N5	C1	N6	126.814
N5	C1	Cl7	116.593	N5	C3	Cl9	116.593
N6	C1	Cl7	116.593	N6	C2	Cl8	116.593

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

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	C	-0.269
2	C	-0.269
3	C	-0.269
4	N	0.023
5	N	0.023
6	N	0.023
7	Cl	0.246
8	Cl	0.246
9	Cl	0.246

<r²>	569.807
(<r²>)^1/2	23.871

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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