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	hartrees
Energy at 0K	-1659.139080
Energy at 298.15K	-1659.141727
HF Energy	-1659.139080
Nuclear repulsion energy	642.711705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1309	1250	0.00
2	A₁'	1000	955	0.00
3	A₁'	412	393	0.00
4	A₂'	1260	1203	0.00
5	A₂'	506	483	0.00
6	A₂"	832	794	17.50
7	A₂"	143	136	0.08
8	E'	1583	1512	595.61
8	E'	1583	1512	595.62
9	E'	1323	1263	348.56
9	E'	1323	1263	348.59
10	E'	875	836	192.93
10	E'	875	836	192.93
11	E'	472	451	1.95
11	E'	472	451	1.95
12	E'	211	201	0.13
12	E'	211	201	0.13
13	E"	677	646	0.00
13	E"	677	646	0.00
14	E"	167	159	0.00
14	E"	167	159	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	-1.368
N5	-1.184	0.684
N6	1.184	0.684
Cl7	0.000	2.987
Cl8	2.587	-1.494
Cl9	-2.587	-1.494

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2065	2.2065	2.6415	1.3232	1.3232	1.7132	3.7883	3.7883
C2	2.2065		2.2065	1.3232	2.6415	1.3232	3.7883	1.7132	3.7883
C3	2.2065	2.2065		1.3232	1.3232	2.6415	3.7883	3.7883	1.7132
N4	2.6415	1.3232	1.3232		2.3687	2.3687	4.3547	2.5900	2.5900
N5	1.3232	2.6415	1.3232	2.3687		2.3687	2.5900	4.3547	2.5900
N6	1.3232	1.3232	2.6415	2.3687	2.3687		2.5900	2.5900	4.3547
Cl7	1.7132	3.7883	3.7883	4.3547	2.5900	2.5900		5.1738	5.1738
Cl8	3.7883	1.7132	3.7883	2.5900	4.3547	2.5900	5.1738		5.1738
Cl9	3.7883	3.7883	1.7132	2.5900	2.5900	4.3547	5.1738	5.1738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	112.975	C1	N6	C2	112.975
C2	N4	C3	112.975	N4	C2	N5	63.513
N4	C2	N6	127.025	N4	C2	Cl8	116.487
N4	C3	Cl9	116.487	N5	C1	N6	127.025
N5	C1	Cl7	116.487	N5	C3	Cl9	116.487
N6	C1	Cl7	116.487	N6	C2	Cl8	116.487

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

using model chemistry: mPW1PW91/6-31G(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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Number	Element	Mulliken
1	C	0.324
2	C	0.324
3	C	0.324
4	N	-0.293
5	N	-0.293
6	N	-0.293
7	Cl	-0.031
8	Cl	-0.031
9	Cl	-0.031

<r²>	566.889
(<r²>)^1/2	23.809

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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