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	hartrees
Energy at 0K	-1659.180831
Energy at 298.15K	-1659.183327
HF Energy	-1659.180831
Nuclear repulsion energy	638.136497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1270	1223	0.00
2	A₁'	979	942	0.00
3	A₁'	401	386	0.00
4	A₂'	1240	1193	0.00
5	A₂'	498	480	0.00
6	A₂"	796	766	11.02
7	A₂"	138	133	0.04
8	E'	1535	1477	624.69
8	E'	1535	1477	624.74
9	E'	1285	1237	334.66
9	E'	1285	1237	334.55
10	E'	855	823	195.28
10	E'	855	823	195.31
11	E'	461	444	3.54
11	E'	461	444	3.54
12	E'	208	200	0.20
12	E'	208	200	0.20
13	E"	644	620	0.00
13	E"	644	620	0.00
14	E"	159	153	0.00
14	E"	159	153	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.287
C2	1.114	-0.643
C3	-1.114	-0.643
N4	0.000	-1.373
N5	-1.189	0.686
N6	1.189	0.686
Cl7	0.000	3.013
Cl8	2.609	-1.506
Cl9	-2.609	-1.506

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2289	2.2289	2.6598	1.3320	1.3320	1.7257	3.8220	3.8220
C2	2.2289		2.2289	1.3320	2.6598	1.3320	3.8220	1.7257	3.8220
C3	2.2289	2.2289		1.3320	1.3320	2.6598	3.8220	3.8220	1.7257
N4	2.6598	1.3320	1.3320		2.3780	2.3780	4.3855	2.6123	2.6123
N5	1.3320	2.6598	1.3320	2.3780		2.3781	2.6123	4.3855	2.6123
N6	1.3320	1.3320	2.6598	2.3780	2.3781		2.6123	2.6123	4.3855
Cl7	1.7257	3.8220	3.8220	4.3855	2.6123	2.6123		5.2178	5.2178
Cl8	3.8220	1.7257	3.8220	2.6123	4.3855	2.6123	5.2178		5.2178
Cl9	3.8220	3.8220	1.7257	2.6123	2.6123	4.3855	5.2178	5.2178

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.580	C1	N6	C2	113.580
C2	N4	C3	113.581	N4	C2	N5	63.210
N4	C2	N6	126.420	N4	C2	Cl8	116.790
N4	C3	Cl9	116.790	N5	C1	N6	126.420
N5	C1	Cl7	116.790	N5	C3	Cl9	116.790
N6	C1	Cl7	116.790	N6	C2	Cl8	116.790

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

using model chemistry: TPSSh/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	-0.319
2	C	-0.319
3	C	-0.319
4	N	0.038
5	N	0.038
6	N	0.038
7	Cl	0.281
8	Cl	0.281
9	Cl	0.281

<r²>	575.259
(<r²>)^1/2	23.985

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

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

States and conformations

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