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	hartrees
Energy at 0K	-1651.259294
Energy at 298.15K	-1651.261874
HF Energy	-1651.259294
Nuclear repulsion energy	636.834092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1344	1277	0.00
2	A₁'	948	900	0.00
3	A₁'	404	384	0.00
4	A₂'	1125	1068	0.00
5	A₂'	487	463	0.00
6	A₂"	846	803	17.59
7	A₂"	145	138	0.00
8	E'	1459	1385	593.88
8	E'	1459	1385	593.88
9	E'	1252	1188	296.79
9	E'	1252	1188	296.79
10	E'	852	809	162.11
10	E'	852	809	162.11
11	E'	470	446	2.82
11	E'	470	446	2.82
12	E'	206	196	0.09
12	E'	206	196	0.09
13	E"	677	643	0.00
13	E"	677	643	0.00
14	E"	176	168	0.00
14	E"	176	168	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.303
C2	1.128	-0.651
C3	-1.128	-0.651
N4	0.000	-1.375
N5	-1.190	0.687
N6	1.190	0.687
Cl7	0.000	3.015
Cl8	2.611	-1.507
Cl9	-2.611	-1.507

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2561	2.2561	2.6772	1.3400	1.3400	1.7124	3.8358	3.8358
C2	2.2561		2.2561	1.3400	2.6772	1.3400	3.8358	1.7124	3.8358
C3	2.2561	2.2561		1.3400	1.3400	2.6772	3.8358	3.8358	1.7124
N4	2.6772	1.3400	1.3400		2.3809	2.3809	4.3895	2.6144	2.6144
N5	1.3400	2.6772	1.3400	2.3809		2.3809	2.6144	4.3895	2.6144
N6	1.3400	1.3400	2.6772	2.3809	2.3809		2.6144	2.6144	4.3895
Cl7	1.7124	3.8358	3.8358	4.3895	2.6144	2.6144		5.2220	5.2220
Cl8	3.8358	1.7124	3.8358	2.6144	4.3895	2.6144	5.2220		5.2220
Cl9	3.8358	3.8358	1.7124	2.6144	2.6144	4.3895	5.2220	5.2220

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	114.660	C1	N6	C2	114.660
C2	N4	C3	114.660	N4	C2	N5	62.670
N4	C2	N6	125.340	N4	C2	Cl8	117.330
N4	C3	Cl9	117.330	N5	C1	N6	125.340
N5	C1	Cl7	117.330	N5	C3	Cl9	117.330
N6	C1	Cl7	117.330	N6	C2	Cl8	117.330

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

using model chemistry: mPW1PW91/3-21G*

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	0.291
2	C	0.291
3	C	0.291
4	N	-0.475
5	N	-0.475
6	N	-0.475
7	Cl	0.185
8	Cl	0.185
9	Cl	0.185

<r²>	577.976
(<r²>)^1/2	24.041

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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