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	hartrees
Energy at 0K	-1658.411749
Energy at 298.15K	-1658.414127
HF Energy	-1658.411749
Nuclear repulsion energy	636.056341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1241	1227	0.00
2	A₁'	949	938	0.00
3	A₁'	388	383	0.00
4	A₂'	1207	1194	0.00
5	A₂'	493	487	0.00
6	A₂"	773	764	9.41
7	A₂"	134	132	0.01
8	E'	1481	1464	613.65
8	E'	1481	1464	613.65
9	E'	1246	1232	315.25
9	E'	1246	1232	315.19
10	E'	832	823	196.47
10	E'	832	823	196.47
11	E'	449	444	6.79
11	E'	449	444	6.78
12	E'	205	202	0.17
12	E'	205	202	0.17
13	E"	635	628	0.00
13	E"	635	628	0.00
14	E"	149	147	0.00
14	E"	149	147	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.283
C2	1.111	-0.642
C3	-1.111	-0.642
N4	0.000	-1.379
N5	-1.194	0.689
N6	1.194	0.689
Cl7	0.000	3.021
Cl8	2.616	-1.510
Cl9	-2.616	-1.510

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2227	2.2227	2.6619	1.3335	1.3335	1.7373	3.8272	3.8272
C2	2.2227		2.2227	1.3335	2.6619	1.3335	3.8272	1.7373	3.8272
C3	2.2227	2.2227		1.3335	1.3335	2.6619	3.8272	3.8272	1.7373
N4	2.6619	1.3335	1.3335		2.3878	2.3878	4.3992	2.6192	2.6192
N5	1.3335	2.6619	1.3335	2.3878		2.3878	2.6192	4.3992	2.6192
N6	1.3335	1.3335	2.6619	2.3878	2.3878		2.6192	2.6192	4.3992
Cl7	1.7373	3.8272	3.8272	4.3992	2.6192	2.6192		5.2318	5.2318
Cl8	3.8272	1.7373	3.8272	2.6192	4.3992	2.6192	5.2318		5.2318
Cl9	3.8272	3.8272	1.7373	2.6192	2.6192	4.3992	5.2318	5.2318

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	112.901	C1	N6	C2	112.901
C2	N4	C3	112.901	N4	C2	N5	63.550
N4	C2	N6	127.099	N4	C2	Cl8	116.450
N4	C3	Cl9	116.450	N5	C1	N6	127.099
N5	C1	Cl7	116.450	N5	C3	Cl9	116.450
N6	C1	Cl7	116.450	N6	C2	Cl8	116.450

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.079
2	C	-0.079
3	C	-0.079
4	N	0.063
5	N	0.063
6	N	0.063
7	Cl	0.016
8	Cl	0.016
9	Cl	0.016

<r²>	579.069
(<r²>)^1/2	24.064

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

using model chemistry: PBEPBE/TZVP

States and conformations

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