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	hartrees
Energy at 0K	-1659.199806
Energy at 298.15K	-1659.202313
HF Energy	-1659.199806
Nuclear repulsion energy	639.486740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1272	1228	0.00
2	A₁'	971	937	0.00
3	A₁'	401	387	0.00
4	A₂'	1228	1185	0.00
5	A₂'	492	475	0.00
6	A₂"	806	777	14.92
7	A₂"	139	134	0.10
8	E'	1528	1475	550.06
8	E'	1528	1475	549.99
9	E'	1276	1232	350.34
9	E'	1276	1232	350.37
10	E'	850	820	199.23
10	E'	850	820	199.22
11	E'	459	443	2.92
11	E'	459	443	2.91
12	E'	206	199	0.11
12	E'	206	199	0.11
13	E"	657	634	0.00
13	E"	657	634	0.00
14	E"	162	156	0.00
14	E"	162	156	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.281
C2	1.109	-0.640
C3	-1.109	-0.640
N4	0.000	-1.372
N5	-1.188	0.686
N6	1.188	0.686
Cl7	0.000	3.004
Cl8	2.601	-1.502
Cl9	-2.601	-1.502

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2187	2.2187	2.6527	1.3287	1.3287	1.7229	3.8094	3.8094
C2	2.2187		2.2187	1.3287	2.6527	1.3287	3.8094	1.7229	3.8094
C3	2.2187	2.2187		1.3287	1.3287	2.6527	3.8094	3.8094	1.7229
N4	2.6527	1.3287	1.3287		2.3758	2.3758	4.3755	2.6047	2.6047
N5	1.3287	2.6527	1.3287	2.3758		2.3758	2.6047	4.3755	2.6047
N6	1.3287	1.3287	2.6527	2.3758	2.3758		2.6047	2.6047	4.3755
Cl7	1.7229	3.8094	3.8094	4.3755	2.6047	2.6047		5.2028	5.2028
Cl8	3.8094	1.7229	3.8094	2.6047	4.3755	2.6047	5.2028		5.2028
Cl9	3.8094	3.8094	1.7229	2.6047	2.6047	4.3755	5.2028	5.2028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.220	C1	N6	C2	113.220
C2	N4	C3	113.220	N4	C2	N5	63.390
N4	C2	N6	126.780	N4	C2	Cl8	116.610
N4	C3	Cl9	116.610	N5	C1	N6	126.780
N5	C1	Cl7	116.610	N5	C3	Cl9	116.610
N6	C1	Cl7	116.610	N6	C2	Cl8	116.610

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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