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	hartrees
Energy at 0K	-323.285710
Energy at 298.15K	-323.288077
HF Energy	-323.285710
Nuclear repulsion energy	343.016864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1270	1221	0.00
2	A₁'	923	887	0.00
3	A₁'	372	358	0.00
4	A₂'	1171	1126	0.00
5	A₂'	487	468	0.00
6	A₂"	829	797	6.07
7	A₂"	136	131	0.21
8	E'	1473	1416	684.88
8	E'	1473	1416	684.88
9	E'	1237	1189	178.18
9	E'	1237	1189	178.18
10	E'	811	780	147.57
10	E'	811	780	147.57
11	E'	443	426	5.22
11	E'	443	426	5.22
12	E'	199	191	0.00
12	E'	199	191	0.00
13	E"	650	625	0.00
13	E"	650	625	0.00
14	E"	170	164	0.00
14	E"	170	164	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.309
C2	1.133	-0.654
C3	-1.133	-0.654
N4	0.000	-1.384
N5	-1.198	0.692
N6	1.198	0.692
Cl7	0.000	3.087
Cl8	2.674	-1.544
Cl9	-2.674	-1.544

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2664	2.2664	2.6922	1.3477	1.3477	1.7788	3.9094	3.9094
C2	2.2664		2.2664	1.3477	2.6922	1.3477	3.9094	1.7788	3.9094
C3	2.2664	2.2664		1.3477	1.3477	2.6922	3.9094	3.9094	1.7788
N4	2.6922	1.3477	1.3477		2.3966	2.3966	4.4710	2.6784	2.6784
N5	1.3477	2.6922	1.3477	2.3966		2.3966	2.6784	4.4710	2.6784
N6	1.3477	1.3477	2.6922	2.3966	2.3966		2.6784	2.6784	4.4710
Cl7	1.7788	3.9094	3.9094	4.4710	2.6784	2.6784		5.3473	5.3473
Cl8	3.9094	1.7788	3.9094	2.6784	4.4710	2.6784	5.3473		5.3473
Cl9	3.9094	3.9094	1.7788	2.6784	2.6784	4.4710	5.3473	5.3473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	114.462	C1	N6	C2	114.462
C2	N4	C3	114.462	N4	C2	N5	62.769
N4	C2	N6	125.538	N4	C2	Cl8	117.231
N4	C3	Cl9	117.231	N5	C1	N6	125.539
N5	C1	Cl7	117.231	N5	C3	Cl9	117.231
N6	C1	Cl7	117.231	N6	C2	Cl8	117.231

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

using model chemistry: B3LYP/LANL2DZ

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	-0.171
2	C	-0.171
3	C	-0.171
4	N	0.119
5	N	0.119
6	N	0.119
7	Cl	0.052
8	Cl	0.052
9	Cl	0.052

<r²>	315.789
(<r²>)^1/2	17.770

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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