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	hartrees
Energy at 0K	-1659.234243
Energy at 298.15K	-1659.236789
HF Energy	-1659.234243
Nuclear repulsion energy	636.756530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1283	1245	0.00
2	A₁'	990	961	0.00
3	A₁'	395	383	0.00
4	A₂'	1228	1191	0.00
5	A₂'	499	484	0.00
6	A₂"	807	783	15.39
7	A₂"	139	134	0.09
8	E'	1553	1506	598.83
8	E'	1553	1506	598.83
9	E'	1299	1260	332.12
9	E'	1299	1260	332.12
10	E'	854	828	192.70
10	E'	854	828	192.70
11	E'	460	446	4.69
11	E'	460	446	4.69
12	E'	206	200	0.08
12	E'	206	200	0.08
13	E"	656	637	0.00
13	E"	656	637	0.00
14	E"	165	160	0.00
14	E"	165	160	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.281
C2	1.110	-0.641
C3	-1.110	-0.641
N4	0.000	-1.376
N5	-1.192	0.688
N6	1.192	0.688
Cl7	0.000	3.018
Cl8	2.613	-1.509
Cl9	-2.613	-1.509

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2194	2.2194	2.6577	1.3314	1.3314	1.7363	3.8230	3.8230
C2	2.2194		2.2194	1.3314	2.6577	1.3314	3.8230	1.7363	3.8230
C3	2.2194	2.2194		1.3314	1.3314	2.6577	3.8230	3.8230	1.7363
N4	2.6577	1.3314	1.3314		2.3839	2.3839	4.3941	2.6168	2.6168
N5	1.3314	2.6577	1.3314	2.3839		2.3839	2.6168	4.3941	2.6168
N6	1.3314	1.3314	2.6577	2.3839	2.3839		2.6168	2.6168	4.3941
Cl7	1.7363	3.8230	3.8230	4.3941	2.6168	2.6168		5.2269	5.2269
Cl8	3.8230	1.7363	3.8230	2.6168	4.3941	2.6168	5.2269		5.2269
Cl9	3.8230	3.8230	1.7363	2.6168	2.6168	4.3941	5.2269	5.2269

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	112.917	C1	N6	C2	112.917
C2	N4	C3	112.917	N4	C2	N5	63.542
N4	C2	N6	127.083	N4	C2	Cl8	116.458
N4	C3	Cl9	116.458	N5	C1	N6	127.083
N5	C1	Cl7	116.458	N5	C3	Cl9	116.458
N6	C1	Cl7	116.458	N6	C2	Cl8	116.458

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

using model chemistry: B3LYP/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	0.112
2	C	0.112
3	C	0.112
4	N	-0.120
5	N	-0.120
6	N	-0.120
7	Cl	0.008
8	Cl	0.008
9	Cl	0.008

<r²>	577.536
(<r²>)^1/2	24.032

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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