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	hartrees
Energy at 0K	-1659.293508
Energy at 298.15K	-1659.296063
HF Energy	-1659.293508
Nuclear repulsion energy	638.227406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1278	1236	0.00
2	A₁'	993	960	0.00
3	A₁'	395	381	0.00
4	A₂'	1197	1157	0.00
5	A₂'	504	487	0.00
6	A₂"	817	790	15.47
7	A₂"	138	134	0.07
8	E'	1538	1487	660.18
8	E'	1538	1487	660.14
9	E'	1290	1247	369.28
9	E'	1290	1247	369.24
10	E'	854	825	211.67
10	E'	854	825	211.66
11	E'	461	446	6.43
11	E'	461	446	6.43
12	E'	208	201	0.14
12	E'	208	201	0.14
13	E"	660	638	0.00
13	E"	660	638	0.00
14	E"	164	158	0.00
14	E"	164	158	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	-1.369
N5	-1.186	0.685
N6	1.186	0.685
Cl7	0.000	3.013
Cl8	2.609	-1.506
Cl9	-2.609	-1.506

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2159	2.2159	2.6486	1.3266	1.3266	1.7333	3.8166	3.8166
C2	2.2159		2.2159	1.3266	2.6486	1.3266	3.8166	1.7333	3.8166
C3	2.2159	2.2159		1.3266	1.3266	2.6486	3.8166	3.8166	1.7333
N4	2.6486	1.3266	1.3266		2.3716	2.3716	4.3818	2.6126	2.6126
N5	1.3266	2.6486	1.3266	2.3716		2.3716	2.6126	4.3818	2.6126
N6	1.3266	1.3266	2.6486	2.3716	2.3716		2.6126	2.6126	4.3818
Cl7	1.7333	3.8166	3.8166	4.3818	2.6126	2.6126		5.2180	5.2180
Cl8	3.8166	1.7333	3.8166	2.6126	4.3818	2.6126	5.2180		5.2180
Cl9	3.8166	3.8166	1.7333	2.6126	2.6126	4.3818	5.2180	5.2180

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.272	C1	N6	C2	113.272
C2	N4	C3	113.272	N4	C2	N5	63.364
N4	C2	N6	126.728	N4	C2	Cl8	116.636
N4	C3	Cl9	116.636	N5	C1	N6	126.728
N5	C1	Cl7	116.636	N5	C3	Cl9	116.636
N6	C1	Cl7	116.636	N6	C2	Cl8	116.636

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

using model chemistry: B3LYP/6-311G**

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	0.201
2	C	0.201
3	C	0.201
4	N	-0.224
5	N	-0.224
6	N	-0.224
7	Cl	0.023
8	Cl	0.023
9	Cl	0.023

<r²>	576.468
(<r²>)^1/2	24.010

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

using model chemistry: B3LYP/6-311G**

States and conformations

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