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	hartrees
Energy at 0K	-1658.704678
Energy at 298.15K	-1658.696256
HF Energy	-1659.174143
Nuclear repulsion energy	639.100762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1284	1240	0.00
2	A₁'	985	950	0.00
3	A₁'	399	385	0.00
4	A₂'	1218	1176	0.00
5	A₂'	501	483	0.00
6	A₂"	823	794	18.18
7	A₂"	141	136	0.13
8	E'	1541	1488	587.62
8	E'	1541	1488	587.63
9	E'	1291	1246	333.54
9	E'	1291	1246	333.54
10	E'	855	825	195.92
10	E'	855	825	195.92
11	E'	463	447	3.81
11	E'	463	447	3.81
12	E'	207	200	0.13
12	E'	207	200	0.13
13	E"	668	645	0.00
13	E"	668	645	0.00
14	E"	167	161	0.00
14	E"	167	161	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.279
C2	1.108	-0.640
C3	-1.108	-0.640
N4	0.000	-1.371
N5	-1.187	0.685
N6	1.187	0.685
Cl7	0.000	3.007
Cl8	2.604	-1.503
Cl9	-2.604	-1.503

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2156	2.2156	2.6499	1.3273	1.3273	1.7276	3.8109	3.8109
C2	2.2156		2.2156	1.3273	2.6499	1.3273	3.8109	1.7276	3.8109
C3	2.2156	2.2156		1.3273	1.3273	2.6499	3.8109	3.8109	1.7276
N4	2.6499	1.3273	1.3273		2.3742	2.3742	4.3775	2.6073	2.6073
N5	1.3273	2.6499	1.3273	2.3742		2.3742	2.6073	4.3775	2.6073
N6	1.3273	1.3273	2.6499	2.3742	2.3742		2.6073	2.6073	4.3775
Cl7	1.7276	3.8109	3.8109	4.3775	2.6073	2.6073		5.2079	5.2079
Cl8	3.8109	1.7276	3.8109	2.6073	4.3775	2.6073	5.2079		5.2079
Cl9	3.8109	3.8109	1.7276	2.6073	2.6073	4.3775	5.2079	5.2079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.735	C1	N6	C2	113.735
C2	N4	C3	113.735	N4	C2	N5	63.132
N4	C2	N6	126.265	N4	C2	Cl8	116.868
N4	C3	Cl9	116.868	N5	C1	N6	126.265
N5	C1	Cl7	116.868	N5	C3	Cl9	116.868
N6	C1	Cl7	116.868	N6	C2	Cl8	116.868

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

using model chemistry: G4

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	0.314
2	C	0.314
3	C	0.314
4	N	-0.254
5	N	-0.254
6	N	-0.254
7	Cl	-0.060
8	Cl	-0.060
9	Cl	-0.060

<r²>	573.619
(<r²>)^1/2	23.950

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

using model chemistry: G4

States and conformations

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