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	hartrees
Energy at 0K	-1658.266746
Energy at 298.15K	-1658.269114
HF Energy	-1658.266746
Nuclear repulsion energy	635.496395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1241	1227	0.00
2	A₁'	951	940	0.00
3	A₁'	393	388	0.00
4	A₂'	1237	1223	0.00
5	A₂'	494	488	0.00
6	A₂"	775	766	9.45
7	A₂"	134	133	0.01
8	E'	1493	1476	613.28
8	E'	1493	1476	613.27
9	E'	1253	1238	315.38
9	E'	1253	1238	315.49
10	E'	836	827	196.32
10	E'	836	827	196.32
11	E'	451	446	4.75
11	E'	451	446	4.75
12	E'	206	203	0.24
12	E'	206	203	0.24
13	E"	630	623	0.00
13	E"	630	623	0.00
14	E"	148	146	0.00
14	E"	148	146	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.288
C2	1.116	-0.644
C3	-1.116	-0.644
N4	0.000	-1.385
N5	-1.200	0.693
N6	1.200	0.693
Cl7	0.000	3.020
Cl8	2.615	-1.510
Cl9	-2.615	-1.510

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2313	2.2313	2.6736	1.3395	1.3395	1.7317	3.8301	3.8301
C2	2.2313		2.2313	1.3395	2.6736	1.3395	3.8301	1.7317	3.8301
C3	2.2313	2.2313		1.3395	1.3395	2.6736	3.8301	3.8301	1.7317
N4	2.6736	1.3395	1.3395		2.3996	2.3996	4.4053	2.6183	2.6183
N5	1.3395	2.6736	1.3395	2.3996		2.3996	2.6183	4.4053	2.6183
N6	1.3395	1.3395	2.6736	2.3996	2.3996		2.6183	2.6183	4.4053
Cl7	1.7317	3.8301	3.8301	4.4053	2.6183	2.6183		5.2306	5.2306
Cl8	3.8301	1.7317	3.8301	2.6183	4.4053	2.6183	5.2306		5.2306
Cl9	3.8301	3.8301	1.7317	2.6183	2.6183	4.4053	5.2306	5.2306

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	112.794	C1	N6	C2	112.794
C2	N4	C3	112.794	N4	C2	N5	63.603
N4	C2	N6	127.206	N4	C2	Cl8	116.397
N4	C3	Cl9	116.397	N5	C1	N6	127.206
N5	C1	Cl7	116.397	N5	C3	Cl9	116.397
N6	C1	Cl7	116.397	N6	C2	Cl8	116.397

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

using model chemistry: PBEPBE/6-31+G**

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	-0.263
2	C	-0.263
3	C	-0.263
4	N	0.052
5	N	0.052
6	N	0.052
7	Cl	0.211
8	Cl	0.211
9	Cl	0.211

<r²>	579.699
(<r²>)^1/2	24.077

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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