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	hartrees
Energy at 0K	-1659.250968
Energy at 298.15K	-1659.253290
HF Energy	-1659.250968
Nuclear repulsion energy	633.322420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1219	1216	0.00
2	A₁'	935	933	0.00
3	A₁'	374	373	0.00
4	A₂'	1151	1148	0.00
5	A₂'	482	481	0.00
6	A₂"	778	775	12.30
7	A₂"	134	134	0.03
8	E'	1441	1437	578.31
8	E'	1441	1437	578.32
9	E'	1215	1211	319.45
9	E'	1215	1211	319.46
10	E'	811	808	204.30
10	E'	811	808	204.31
11	E'	438	437	8.63
11	E'	438	437	8.63
12	E'	200	199	0.23
12	E'	200	199	0.23
13	E"	637	635	0.00
13	E"	637	635	0.00
14	E"	154	154	0.00
14	E"	154	154	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.288
C2	1.115	-0.644
C3	-1.115	-0.644
N4	0.000	-1.381
N5	-1.196	0.691
N6	1.196	0.691
Cl7	0.000	3.035
Cl8	2.629	-1.518
Cl9	-2.629	-1.518

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2305	2.2305	2.6690	1.3370	1.3370	1.7477	3.8447	3.8447
C2	2.2305		2.2305	1.3370	2.6690	1.3370	3.8447	1.7477	3.8447
C3	2.2305	2.2305		1.3370	1.3370	2.6690	3.8447	3.8447	1.7477
N4	2.6690	1.3370	1.3370		2.3924	2.3924	4.4167	2.6323	2.6323
N5	1.3370	2.6690	1.3370	2.3924		2.3924	2.6323	4.4167	2.6323
N6	1.3370	1.3370	2.6690	2.3924	2.3924		2.6323	2.6323	4.4167
Cl7	1.7477	3.8447	3.8447	4.4167	2.6323	2.6323		5.2576	5.2576
Cl8	3.8447	1.7477	3.8447	2.6323	4.4167	2.6323	5.2576		5.2576
Cl9	3.8447	3.8447	1.7477	2.6323	2.6323	4.4167	5.2576	5.2576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.058	C1	N6	C2	113.058
C2	N4	C3	113.058	N4	C2	N5	63.471
N4	C2	N6	126.942	N4	C2	Cl8	116.529
N4	C3	Cl9	116.529	N5	C1	N6	126.942
N5	C1	Cl7	116.529	N5	C3	Cl9	116.529
N6	C1	Cl7	116.529	N6	C2	Cl8	116.529

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

using model chemistry: BLYP/cc-pVTZ

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	0.169
2	C	0.169
3	C	0.169
4	N	-0.144
5	N	-0.144
6	N	-0.144
7	Cl	-0.025
8	Cl	-0.025
9	Cl	-0.025

<r²>	583.995
(<r²>)^1/2	24.166

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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