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	hartrees
Energy at 0K	-1651.309578
Energy at 298.15K	-1651.312037
HF Energy	-1651.309578
Nuclear repulsion energy	633.195039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1315	1265	0.00
2	A₁'	930	895	0.00
3	A₁'	389	374	0.00
4	A₂'	1080	1039	0.00
5	A₂'	478	460	0.00
6	A₂"	831	799	16.56
7	A₂"	142	137	0.01
8	E'	1419	1365	583.40
8	E'	1419	1365	583.40
9	E'	1218	1172	284.15
9	E'	1218	1172	284.14
10	E'	830	798	170.18
10	E'	830	798	170.19
11	E'	457	440	5.80
11	E'	457	440	5.80
12	E'	202	194	0.07
12	E'	202	194	0.07
13	E"	664	639	0.00
13	E"	664	639	0.00
14	E"	174	167	0.00
14	E"	174	167	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.306
C2	1.131	-0.653
C3	-1.131	-0.653
N4	0.000	-1.379
N5	-1.194	0.689
N6	1.194	0.689
Cl7	0.000	3.035
Cl8	2.628	-1.517
Cl9	-2.628	-1.517

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2618	2.2618	2.6846	1.3438	1.3438	1.7289	3.8571	3.8571
C2	2.2618		2.2618	1.3438	2.6846	1.3438	3.8571	1.7289	3.8571
C3	2.2618	2.2618		1.3438	1.3438	2.6846	3.8571	3.8571	1.7289
N4	2.6846	1.3438	1.3438		2.3881	2.3881	4.4135	2.6318	2.6318
N5	1.3438	2.6846	1.3438	2.3881		2.3881	2.6318	4.4135	2.6318
N6	1.3438	1.3438	2.6846	2.3881	2.3881		2.6318	2.6318	4.4135
Cl7	1.7289	3.8571	3.8571	4.4135	2.6318	2.6318		5.2563	5.2563
Cl8	3.8571	1.7289	3.8571	2.6318	4.4135	2.6318	5.2563		5.2563
Cl9	3.8571	3.8571	1.7289	2.6318	2.6318	4.4135	5.2563	5.2563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	114.612	C1	N6	C2	114.612
C2	N4	C3	114.612	N4	C2	N5	62.694
N4	C2	N6	125.388	N4	C2	Cl8	117.306
N4	C3	Cl9	117.306	N5	C1	N6	125.388
N5	C1	Cl7	117.306	N5	C3	Cl9	117.306
N6	C1	Cl7	117.306	N6	C2	Cl8	117.306

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

using model chemistry: B3LYP/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	0.300
2	C	0.300
3	C	0.300
4	N	-0.458
5	N	-0.458
6	N	-0.458
7	Cl	0.159
8	Cl	0.159
9	Cl	0.159

<r²>	584.612
(<r²>)^1/2	24.179

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

using model chemistry: B3LYP/3-21G*

States and conformations

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