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	hartrees
Energy at 0K	-1648.556889
Energy at 298.15K	-1648.559421
HF Energy	-1647.539436
Nuclear repulsion energy	631.145199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1331	1273	0.00
2	A₁'	968	926	0.00
3	A₁'	394	377	0.00
4	A₂'	894	855	0.00
5	A₂'	475	455	0.00
6	A₂"	832	795	16.09
7	A₂"	145	139	0.14
8	E'	1447	1384	423.09
8	E'	1447	1384	423.09
9	E'	1244	1190	226.94
9	E'	1244	1190	226.94
10	E'	850	813	115.13
10	E'	850	813	115.13
11	E'	470	449	1.04
11	E'	470	449	1.04
12	E'	204	196	0.01
12	E'	204	196	0.01
13	E"	660	631	0.00
13	E"	660	631	0.00
14	E"	190	181	0.00
14	E"	190	181	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.315
C2	1.139	-0.657
C3	-1.139	-0.657
N4	0.000	-1.383
N5	-1.198	0.692
N6	1.198	0.692
Cl7	0.000	3.044
Cl8	2.636	-1.522
Cl9	-2.636	-1.522

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2774	2.2774	2.6981	1.3504	1.3504	1.7290	3.8725	3.8725
C2	2.2774		2.2774	1.3504	2.6981	1.3504	3.8725	1.7290	3.8725
C3	2.2774	2.2774		1.3504	1.3504	2.6981	3.8725	3.8725	1.7290
N4	2.6981	1.3504	1.3504		2.3959	2.3959	4.4271	2.6397	2.6397
N5	1.3504	2.6981	1.3504	2.3959		2.3959	2.6397	4.4271	2.6397
N6	1.3504	1.3504	2.6981	2.3959	2.3959		2.6397	2.6397	4.4271
Cl7	1.7290	3.8725	3.8725	4.4271	2.6397	2.6397		5.2721	5.2721
Cl8	3.8725	1.7290	3.8725	2.6397	4.4271	2.6397	5.2721		5.2721
Cl9	3.8725	3.8725	1.7290	2.6397	2.6397	4.4271	5.2721	5.2721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	114.972	C1	N6	C2	114.972
C2	N4	C3	114.972	N4	C2	N5	62.514
N4	C2	N6	125.028	N4	C2	Cl8	117.486
N4	C3	Cl9	117.486	N5	C1	N6	125.028
N5	C1	Cl7	117.486	N5	C3	Cl9	117.486
N6	C1	Cl7	117.486	N6	C2	Cl8	117.486

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

using model chemistry: CCD/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: CCD/3-21G*

States and conformations

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