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	hartrees
Energy at 0K	-1655.733041
Energy at 298.15K	-1655.735730
HF Energy	-1655.132978
Nuclear repulsion energy	627.386936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1358	1274	0.00
2	A₁'	1021	958	0.00
3	A₁'	396	371	0.00
4	A₂'	1099	1030	0.00
5	A₂'	499	468	0.00
6	A₂"	867	813	24.42
7	A₂"	145	136	0.30
8	E'	1587	1488	579.39
8	E'	1587	1488	579.39
9	E'	1342	1258	264.87
9	E'	1342	1258	264.87
10	E'	869	815	122.09
10	E'	869	815	122.09
11	E'	471	441	0.61
11	E'	471	441	0.61
12	E'	205	192	0.00
12	E'	205	192	0.00
13	E"	688	645	0.00
13	E"	688	645	0.00
14	E"	194	181	0.00
14	E"	194	181	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.302
C2	1.127	-0.651
C3	-1.127	-0.651
N4	0.000	-1.371
N5	-1.187	0.686
N6	1.187	0.686
Cl7	0.000	3.076
Cl8	2.664	-1.538
Cl9	-2.664	-1.538

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2545	2.2545	2.6727	1.3377	1.3377	1.7740	3.8932	3.8932
C2	2.2545		2.2545	1.3377	2.6727	1.3377	3.8932	1.7740	3.8932
C3	2.2545	2.2545		1.3377	1.3377	2.6727	3.8932	3.8932	1.7740
N4	2.6727	1.3377	1.3377		2.3748	2.3748	4.4467	2.6688	2.6688
N5	1.3377	2.6727	1.3377	2.3748		2.3748	2.6688	4.4467	2.6688
N6	1.3377	1.3377	2.6727	2.3748	2.3748		2.6688	2.6688	4.4467
Cl7	1.7740	3.8932	3.8932	4.4467	2.6688	2.6688		5.3272	5.3272
Cl8	3.8932	1.7740	3.8932	2.6688	4.4467	2.6688	5.3272		5.3272
Cl9	3.8932	3.8932	1.7740	2.6688	2.6688	4.4467	5.3272	5.3272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	114.845	C1	N6	C2	114.845
C2	N4	C3	114.845	N4	C2	N5	62.578
N4	C2	N6	125.155	N4	C2	Cl8	117.422
N4	C3	Cl9	117.422	N5	C1	N6	125.155
N5	C1	Cl7	117.422	N5	C3	Cl9	117.422
N6	C1	Cl7	117.422	N6	C2	Cl8	117.422

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

using model chemistry: CISD/6-31G

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: CISD/6-31G

States and conformations

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