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	hartrees
Energy at 0K	-1658.395111
Energy at 298.15K	-1658.397489
HF Energy	-1658.395111
Nuclear repulsion energy	636.316518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1240	1229	0.00
2	A₁'	951	943	0.00
3	A₁'	388	385	0.00
4	A₂'	1214	1203	0.00
5	A₂'	492	487	0.00
6	A₂"	781	774	11.19
7	A₂"	133	132	0.02
8	E'	1487	1473	611.27
8	E'	1487	1473	611.27
9	E'	1246	1235	361.44
9	E'	1246	1235	361.48
10	E'	830	822	217.60
10	E'	830	822	217.60
11	E'	448	444	6.69
11	E'	448	444	6.69
12	E'	205	203	0.15
12	E'	205	203	0.15
13	E"	637	632	0.00
13	E"	637	632	0.00
14	E"	148	146	0.00
14	E"	148	146	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	-1.382
N5	-1.197	0.691
N6	1.197	0.691
Cl7	0.000	3.017
Cl8	2.613	-1.509
Cl9	-2.613	-1.509

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2225	2.2225	2.6649	1.3352	1.3352	1.7343	3.8241	3.8241
C2	2.2225		2.2225	1.3352	2.6649	1.3352	3.8241	1.7343	3.8241
C3	2.2225	2.2225		1.3352	1.3352	2.6649	3.8241	3.8241	1.7343
N4	2.6649	1.3352	1.3352		2.3932	2.3932	4.3992	2.6163	2.6163
N5	1.3352	2.6649	1.3352	2.3932		2.3932	2.6163	4.3992	2.6163
N6	1.3352	1.3352	2.6649	2.3932	2.3932		2.6163	2.6163	4.3992
Cl7	1.7343	3.8241	3.8241	4.3992	2.6163	2.6163		5.2264	5.2264
Cl8	3.8241	1.7343	3.8241	2.6163	4.3992	2.6163	5.2264		5.2264
Cl9	3.8241	3.8241	1.7343	2.6163	2.6163	4.3992	5.2264	5.2264

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	112.670	C1	N6	C2	112.670
C2	N4	C3	112.670	N4	C2	N5	63.665
N4	C2	N6	127.330	N4	C2	Cl8	116.335
N4	C3	Cl9	116.335	N5	C1	N6	127.330
N5	C1	Cl7	116.335	N5	C3	Cl9	116.335
N6	C1	Cl7	116.335	N6	C2	Cl8	116.335

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

using model chemistry: PBEPBE/6-311G**

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	0.170
2	C	0.170
3	C	0.170
4	N	-0.205
5	N	-0.205
6	N	-0.205
7	Cl	0.035
8	Cl	0.035
9	Cl	0.035

<r²>	578.540
(<r²>)^1/2	24.053

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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