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	hartrees
Energy at 0K	-1651.343775
Energy at 298.15K	-1651.346349
HF Energy	-1651.343775
Nuclear repulsion energy	637.725364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1344	1283	0.00
2	A₁'	947	904	0.00
3	A₁'	405	387	0.00
4	A₂'	1114	1064	0.00
5	A₂'	480	459	0.00
6	A₂"	845	807	16.91
7	A₂"	147	141	0.00
8	E'	1459	1393	587.42
8	E'	1459	1393	587.52
9	E'	1251	1195	303.44
9	E'	1251	1195	303.27
10	E'	850	812	164.76
10	E'	850	812	164.64
11	E'	468	447	2.06
11	E'	468	447	2.06
12	E'	207	197	0.08
12	E'	207	197	0.08
13	E"	676	645	0.00
13	E"	676	645	0.00
14	E"	176	168	0.00
14	E"	176	168	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.301
C2	1.126	-0.650
C3	-1.126	-0.650
N4	0.000	-1.373
N5	-1.189	0.686
N6	1.189	0.686
Cl7	0.000	3.011
Cl8	2.607	-1.505
Cl9	-2.607	-1.505

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2529	2.2529	2.6733	1.3381	1.3381	1.7100	3.8305	3.8305
C2	2.2529		2.2529	1.3381	2.6733	1.3381	3.8305	1.7100	3.8305
C3	2.2529	2.2529		1.3381	1.3381	2.6733	3.8305	3.8305	1.7100
N4	2.6733	1.3381	1.3381		2.3774	2.3774	4.3834	2.6108	2.6108
N5	1.3381	2.6733	1.3381	2.3774		2.3774	2.6108	4.3834	2.6108
N6	1.3381	1.3381	2.6733	2.3774	2.3774		2.6108	2.6108	4.3834
Cl7	1.7100	3.8305	3.8305	4.3834	2.6108	2.6108		5.2148	5.2148
Cl8	3.8305	1.7100	3.8305	2.6108	4.3834	2.6108	5.2148		5.2148
Cl9	3.8305	3.8305	1.7100	2.6108	2.6108	4.3834	5.2148	5.2148

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	114.666	C1	N6	C2	114.666
C2	N4	C3	114.666	N4	C2	N5	62.667
N4	C2	N6	125.334	N4	C2	Cl8	117.333
N4	C3	Cl9	117.333	N5	C1	N6	125.334
N5	C1	Cl7	117.333	N5	C3	Cl9	117.333
N6	C1	Cl7	117.333	N6	C2	Cl8	117.333

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

using model chemistry: B1B95/3-21G*

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	0.281
2	C	0.281
3	C	0.281
4	N	-0.464
5	N	-0.464
6	N	-0.464
7	Cl	0.183
8	Cl	0.183
9	Cl	0.183

<r²>	576.380
(<r²>)^1/2	24.008

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

using model chemistry: B1B95/3-21G*

States and conformations

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