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	hartrees
Energy at 0K	-1658.278061
Energy at 298.15K	-1658.280447
HF Energy	-1658.278061
Nuclear repulsion energy	636.979287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1246	1233	0.00
2	A₁'	943	933	0.00
3	A₁'	392	388	0.00
4	A₂'	1229	1216	0.00
5	A₂'	487	482	0.00
6	A₂"	785	777	13.55
7	A₂"	135	134	0.06
8	E'	1488	1473	534.16
8	E'	1488	1473	534.14
9	E'	1246	1233	327.60
9	E'	1246	1233	327.59
10	E'	832	823	197.04
10	E'	832	823	197.05
11	E'	450	445	3.64
11	E'	450	445	3.64
12	E'	204	202	0.13
12	E'	204	202	0.13
13	E"	644	637	0.00
13	E"	644	637	0.00
14	E"	151	150	0.00
14	E"	151	150	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.283
C2	1.111	-0.642
C3	-1.111	-0.642
N4	0.000	-1.384
N5	-1.199	0.692
N6	1.199	0.692
Cl7	0.000	3.012
Cl8	2.609	-1.506
Cl9	-2.609	-1.506

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2224	2.2224	2.6675	1.3366	1.3366	1.7289	3.8189	3.8189
C2	2.2224		2.2224	1.3366	2.6675	1.3366	3.8189	1.7289	3.8189
C3	2.2224	2.2224		1.3366	1.3366	2.6675	3.8189	3.8189	1.7289
N4	2.6675	1.3366	1.3366		2.3979	2.3979	4.3965	2.6114	2.6114
N5	1.3366	2.6675	1.3366	2.3979		2.3979	2.6114	4.3965	2.6114
N6	1.3366	1.3366	2.6675	2.3979	2.3979		2.6114	2.6114	4.3965
Cl7	1.7289	3.8189	3.8189	4.3965	2.6114	2.6114		5.2171	5.2171
Cl8	3.8189	1.7289	3.8189	2.6114	4.3965	2.6114	5.2171		5.2171
Cl9	3.8189	3.8189	1.7289	2.6114	2.6114	4.3965	5.2171	5.2171

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	112.475	C1	N6	C2	112.475
C2	N4	C3	112.475	N4	C2	N5	63.762
N4	C2	N6	127.525	N4	C2	Cl8	116.238
N4	C3	Cl9	116.238	N5	C1	N6	127.525
N5	C1	Cl7	116.238	N5	C3	Cl9	116.238
N6	C1	Cl7	116.238	N6	C2	Cl8	116.238

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

using model chemistry: PBEPBE/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	0.311
2	C	0.311
3	C	0.311
4	N	-0.269
5	N	-0.269
6	N	-0.269
7	Cl	-0.042
8	Cl	-0.042
9	Cl	-0.042

<r²>	575.949
(<r²>)^1/2	23.999

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

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

States and conformations

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