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	hartrees
Energy at 0K	-1659.357778
Energy at 298.15K	-1659.360357
HF Energy	-1659.357778
Nuclear repulsion energy	639.550992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1279	1236	0.00
2	A₁'	988	955	0.00
3	A₁'	396	383	0.00
4	A₂'	1198	1158	0.00
5	A₂'	501	484	0.00
6	A₂"	821	793	15.47
7	A₂"	141	136	0.05
8	E'	1534	1483	627.37
8	E'	1534	1483	627.37
9	E'	1289	1246	335.85
9	E'	1289	1246	335.84
10	E'	854	825	197.78
10	E'	854	825	197.77
11	E'	461	446	4.72
11	E'	461	446	4.71
12	E'	207	200	0.20
12	E'	207	200	0.20
13	E"	667	645	0.00
13	E"	667	645	0.00
14	E"	166	161	0.00
14	E"	166	161	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.279
C2	1.107	-0.639
C3	-1.107	-0.639
N4	0.000	-1.366
N5	-1.183	0.683
N6	1.183	0.683
Cl7	0.000	3.006
Cl8	2.603	-1.503
Cl9	-2.603	-1.503

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2145	2.2145	2.6450	1.3247	1.3247	1.7275	3.8098	3.8098
C2	2.2145		2.2145	1.3247	2.6450	1.3247	3.8098	1.7275	3.8098
C3	2.2145	2.2145		1.3247	1.3247	2.6450	3.8098	3.8098	1.7275
N4	2.6450	1.3247	1.3247		2.3667	2.3667	4.3725	2.6069	2.6069
N5	1.3247	2.6450	1.3247	2.3667		2.3667	2.6069	4.3725	2.6069
N6	1.3247	1.3247	2.6450	2.3667	2.3667		2.6069	2.6069	4.3725
Cl7	1.7275	3.8098	3.8098	4.3725	2.6069	2.6069		5.2067	5.2067
Cl8	3.8098	1.7275	3.8098	2.6069	4.3725	2.6069	5.2067		5.2067
Cl9	3.8098	3.8098	1.7275	2.6069	2.6069	4.3725	5.2067	5.2067

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.412	C1	N6	C2	113.412
C2	N4	C3	113.412	N4	C2	N5	63.294
N4	C2	N6	126.588	N4	C2	Cl8	116.706
N4	C3	Cl9	116.706	N5	C1	N6	126.588
N5	C1	Cl7	116.706	N5	C3	Cl9	116.706
N6	C1	Cl7	116.706	N6	C2	Cl8	116.706

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

using model chemistry: B3LYP/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	0.185
2	C	0.185
3	C	0.185
4	N	-0.156
5	N	-0.156
6	N	-0.156
7	Cl	-0.029
8	Cl	-0.029
9	Cl	-0.029

<r²>	573.536
(<r²>)^1/2	23.949

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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