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	hartrees
Energy at 0K	-1659.308945
Energy at 298.15K	-1659.311501
HF Energy	-1659.308945
Nuclear repulsion energy	638.080639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1279	1235	0.00
2	A₁'	991	957	0.00
3	A₁'	394	380	0.00
4	A₂'	1192	1150	0.00
5	A₂'	505	488	0.00
6	A₂"	808	780	13.38
7	A₂"	139	134	0.06
8	E'	1533	1480	663.56
8	E'	1533	1480	663.56
9	E'	1291	1246	319.86
9	E'	1291	1246	319.86
10	E'	856	827	192.26
10	E'	856	827	192.26
11	E'	462	446	6.55
11	E'	462	446	6.55
12	E'	208	201	0.16
12	E'	208	201	0.16
13	E"	657	634	0.00
13	E"	657	634	0.00
14	E"	165	159	0.00
14	E"	165	159	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	-1.366
N5	-1.183	0.683
N6	1.183	0.683
Cl7	0.000	3.015
Cl8	2.611	-1.508
Cl9	-2.611	-1.508

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2154	2.2154	2.6448	1.3245	1.3245	1.7363	3.8190	3.8190
C2	2.2154		2.2154	1.3245	2.6448	1.3245	3.8190	1.7363	3.8190
C3	2.2154	2.2154		1.3245	1.3245	2.6448	3.8190	3.8190	1.7363
N4	2.6448	1.3245	1.3245		2.3655	2.3655	4.3810	2.6152	2.6152
N5	1.3245	2.6448	1.3245	2.3655		2.3655	2.6152	4.3810	2.6152
N6	1.3245	1.3245	2.6448	2.3655	2.3655		2.6152	2.6152	4.3810
Cl7	1.7363	3.8190	3.8190	4.3810	2.6152	2.6152		5.2227	5.2227
Cl8	3.8190	1.7363	3.8190	2.6152	4.3810	2.6152	5.2227		5.2227
Cl9	3.8190	3.8190	1.7363	2.6152	2.6152	4.3810	5.2227	5.2227

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.501	C1	N6	C2	113.501
C2	N4	C3	113.501	N4	C2	N5	63.249
N4	C2	N6	126.499	N4	C2	Cl8	116.751
N4	C3	Cl9	116.751	N5	C1	N6	126.499
N5	C1	Cl7	116.751	N5	C3	Cl9	116.751
N6	C1	Cl7	116.751	N6	C2	Cl8	116.751

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

using model chemistry: B3LYP/TZVP

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	-0.002
2	C	-0.002
3	C	-0.002
4	N	-0.004
5	N	-0.004
6	N	-0.004
7	Cl	0.006
8	Cl	0.006
9	Cl	0.006

<r²>	576.849
(<r²>)^1/2	24.018

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

using model chemistry: B3LYP/TZVP

States and conformations

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