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	hartrees
Energy at 0K	-1647.969373
Energy at 298.15K	-1647.971624
HF Energy	-1647.200486
Nuclear repulsion energy	618.987622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1301	1261	0.00
2	A₁'	945	916	0.00
3	A₁'	352	341	0.00
4	A₂'	909	881	0.00
5	A₂'	436	422	0.00
6	A₂"	825	800	18.61
7	A₂"	135	131	0.47
8	E'	1421	1377	494.11
8	E'	1421	1377	494.11
9	E'	1221	1183	245.20
9	E'	1221	1183	245.20
10	E'	799	774	125.58
10	E'	799	774	125.58
11	E'	433	420	4.29
11	E'	433	420	4.29
12	E'	183	177	0.05
12	E'	183	177	0.05
13	E"	647	627	0.00
13	E"	647	627	0.00
14	E"	182	177	0.00
14	E"	182	177	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.305
C2	1.130	-0.653
C3	-1.130	-0.653
N4	0.000	-1.386
N5	-1.201	0.693
N6	1.201	0.693
Cl7	0.000	3.122
Cl8	2.703	-1.561
Cl9	-2.703	-1.561

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2606	2.2606	2.6915	1.3476	1.3476	1.8165	3.9398	3.9398
C2	2.2606		2.2606	1.3476	2.6915	1.3476	3.9398	1.8165	3.9398
C3	2.2606	2.2606		1.3476	1.3476	2.6915	3.9398	3.9398	1.8165
N4	2.6915	1.3476	1.3476		2.4012	2.4012	4.5080	2.7090	2.7090
N5	1.3476	2.6915	1.3476	2.4012		2.4012	2.7090	4.5080	2.7090
N6	1.3476	1.3476	2.6915	2.4012	2.4012		2.7090	2.7090	4.5080
Cl7	1.8165	3.9398	3.9398	4.5080	2.7090	2.7090		5.4068	5.4068
Cl8	3.9398	1.8165	3.9398	2.7090	4.5080	2.7090	5.4068		5.4068
Cl9	3.9398	3.9398	1.8165	2.7090	2.7090	4.5080	5.4068	5.4068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	114.019	C1	N6	C2	114.019
C2	N4	C3	114.019	N4	C2	N5	62.991
N4	C2	N6	125.981	N4	C2	Cl8	117.009
N4	C3	Cl9	117.009	N5	C1	N6	125.981
N5	C1	Cl7	117.009	N5	C3	Cl9	117.009
N6	C1	Cl7	117.009	N6	C2	Cl8	117.009

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

using model chemistry: QCISD/3-21G

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/3-21G

States and conformations

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