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	hartrees
Energy at 0K	-1658.492176
Energy at 298.15K	-1658.494808
HF Energy	-1658.492176
Nuclear repulsion energy	642.424987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1306	1252	0.00
2	A₁'	1009	967	0.00
3	A₁'	410	393	0.00
4	A₂'	1253	1201	0.00
5	A₂'	512	490	0.00
6	A₂"	828	794	15.68
7	A₂"	141	135	0.04
8	E'	1587	1521	671.50
8	E'	1587	1521	671.48
9	E'	1327	1272	380.02
9	E'	1327	1272	380.04
10	E'	877	841	205.83
10	E'	877	841	205.83
11	E'	473	453	3.28
11	E'	473	453	3.28
12	E'	213	204	0.13
12	E'	213	204	0.13
13	E"	670	642	0.00
13	E"	670	642	0.00
14	E"	163	156	0.00
14	E"	163	156	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.274
C2	1.103	-0.637
C3	-1.103	-0.637
N4	0.000	-1.366
N5	-1.183	0.683
N6	1.183	0.683
Cl7	0.000	2.989
Cl8	2.589	-1.495
Cl9	-2.589	-1.495

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2068	2.2068	2.6403	1.3225	1.3225	1.7154	3.7907	3.7907
C2	2.2068		2.2068	1.3225	2.6403	1.3225	3.7907	1.7154	3.7907
C3	2.2068	2.2068		1.3225	1.3225	2.6403	3.7907	3.7907	1.7154
N4	2.6403	1.3225	1.3225		2.3663	2.3663	4.3557	2.5922	2.5922
N5	1.3225	2.6403	1.3225	2.3663		2.3663	2.5922	4.3557	2.5922
N6	1.3225	1.3225	2.6403	2.3663	2.3663		2.5922	2.5922	4.3557
Cl7	1.7154	3.7907	3.7907	4.3557	2.5922	2.5922		5.1780	5.1780
Cl8	3.7907	1.7154	3.7907	2.5922	4.3557	2.5922	5.1780		5.1780
Cl9	3.7907	3.7907	1.7154	2.5922	2.5922	4.3557	5.1780	5.1780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.087	C1	N6	C2	113.087
C2	N4	C3	113.087	N4	C2	N5	63.457
N4	C2	N6	126.913	N4	C2	Cl8	116.543
N4	C3	Cl9	116.543	N5	C1	N6	126.913
N5	C1	Cl7	116.543	N5	C3	Cl9	116.543
N6	C1	Cl7	116.543	N6	C2	Cl8	116.543

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

using model chemistry: PBE1PBE/6-311G*

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	0.226
2	C	0.226
3	C	0.226
4	N	-0.252
5	N	-0.252
6	N	-0.252
7	Cl	0.026
8	Cl	0.026
9	Cl	0.026

<r²>	568.615
(<r²>)^1/2	23.846

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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