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	hartrees
Energy at 0K	-1659.196757
Energy at 298.15K	-1659.199396
HF Energy	-1659.196757
Nuclear repulsion energy	640.849219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1310	1255	0.00
2	A₁'	1007	965	0.00
3	A₁'	409	392	0.00
4	A₂'	1274	1221	0.00
5	A₂'	506	485	0.00
6	A₂"	819	785	16.31
7	A₂"	141	135	0.06
8	E'	1597	1531	618.48
8	E'	1597	1531	618.49
9	E'	1333	1277	345.95
9	E'	1333	1277	345.95
10	E'	875	839	191.44
10	E'	875	839	191.44
11	E'	471	451	2.66
11	E'	471	451	2.66
12	E'	211	202	0.08
12	E'	211	202	0.08
13	E"	667	639	0.00
13	E"	667	639	0.00
14	E"	165	158	0.00
14	E"	165	158	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.276
C2	1.105	-0.638
C3	-1.105	-0.638
N4	0.000	-1.372
N5	-1.188	0.686
N6	1.188	0.686
Cl7	0.000	2.996
Cl8	2.594	-1.498
Cl9	-2.594	-1.498

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2097	2.2097	2.6478	1.3265	1.3265	1.7201	3.7980	3.7980
C2	2.2097		2.2097	1.3265	2.6478	1.3265	3.7980	1.7201	3.7980
C3	2.2097	2.2097		1.3265	1.3265	2.6478	3.7980	3.7980	1.7201
N4	2.6478	1.3265	1.3265		2.3764	2.3764	4.3678	2.5975	2.5975
N5	1.3265	2.6478	1.3265	2.3764		2.3764	2.5975	4.3678	2.5975
N6	1.3265	1.3265	2.6478	2.3764	2.3764		2.5975	2.5975	4.3678
Cl7	1.7201	3.7980	3.7980	4.3678	2.5975	2.5975		5.1889	5.1889
Cl8	3.7980	1.7201	3.7980	2.5975	4.3678	2.5975	5.1889		5.1889
Cl9	3.7980	3.7980	1.7201	2.5975	2.5975	4.3678	5.1889	5.1889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	112.795	C1	N6	C2	112.795
C2	N4	C3	112.795	N4	C2	N5	63.602
N4	C2	N6	127.205	N4	C2	Cl8	116.398
N4	C3	Cl9	116.398	N5	C1	N6	127.205
N5	C1	Cl7	116.398	N5	C3	Cl9	116.398
N6	C1	Cl7	116.398	N6	C2	Cl8	116.398

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

using model chemistry: mPW1PW91/cc-pVDZ

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	0.150
2	C	0.150
3	C	0.150
4	N	-0.164
5	N	-0.164
6	N	-0.164
7	Cl	0.014
8	Cl	0.014
9	Cl	0.014

<r²>	570.159
(<r²>)^1/2	23.878

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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