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	hartrees
Energy at 0K	-1659.030447
Energy at 298.15K	-1659.032823
HF Energy	-1659.030447
Nuclear repulsion energy	635.666391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1266	1244	0.00
2	A₁'	955	939	0.00
3	A₁'	392	385	0.00
4	A₂'	1215	1194	0.00
5	A₂'	499	490	0.00
6	A₂"	776	762	10.69
7	A₂"	132	130	0.02
8	E'	1488	1462	629.55
8	E'	1488	1462	629.63
9	E'	1252	1231	324.25
9	E'	1252	1231	323.70
10	E'	836	822	201.89
10	E'	836	822	201.93
11	E'	453	445	8.01
11	E'	453	445	8.01
12	E'	207	203	0.26
12	E'	207	203	0.26
13	E"	630	620	0.00
13	E"	630	620	0.00
14	E"	148	146	0.00
14	E"	148	146	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.289
C2	1.116	-0.645
C3	-1.116	-0.645
N4	0.000	-1.382
N5	-1.197	0.691
N6	1.197	0.691
Cl7	0.000	3.020
Cl8	2.616	-1.510
Cl9	-2.616	-1.510

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2330	2.2330	2.6714	1.3381	1.3381	1.7311	3.8312	3.8312
C2	2.2330		2.2330	1.3381	2.6714	1.3381	3.8312	1.7311	3.8312
C3	2.2330	2.2330		1.3381	1.3381	2.6714	3.8312	3.8312	1.7311
N4	2.6714	1.3381	1.3381		2.3941	2.3941	4.4025	2.6188	2.6188
N5	1.3381	2.6714	1.3381	2.3941		2.3941	2.6188	4.4025	2.6188
N6	1.3381	1.3381	2.6714	2.3941	2.3941		2.6188	2.6188	4.4025
Cl7	1.7311	3.8312	3.8312	4.4025	2.6188	2.6188		5.2313	5.2313
Cl8	3.8312	1.7311	3.8312	2.6188	4.4025	2.6188	5.2313		5.2313
Cl9	3.8312	3.8312	1.7311	2.6188	2.6188	4.4025	5.2313	5.2313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	114.058	C1	N6	C2	114.058
C2	N4	C3	114.058	N4	C2	N5	62.971
N4	C2	N6	125.942	N4	C2	Cl8	117.029
N4	C3	Cl9	117.029	N5	C1	N6	125.942
N5	C1	Cl7	117.029	N5	C3	Cl9	117.029
N6	C1	Cl7	117.029	N6	C2	Cl8	117.029

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

using model chemistry: B97D3/6-31+G**

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	-0.230
2	C	-0.230
3	C	-0.230
4	N	0.009
5	N	0.009
6	N	0.009
7	Cl	0.221
8	Cl	0.221
9	Cl	0.221

<r²>	579.457
(<r²>)^1/2	24.072

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

using model chemistry: B97D3/6-31+G**

States and conformations

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