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	hartrees
Energy at 0K	-1659.040335
Energy at 298.15K	-1659.042932
HF Energy	-1659.040335
Nuclear repulsion energy	640.593598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1292	1246	0.00
2	A₁'	997	961	0.00
3	A₁'	403	388	0.00
4	A₂'	1228	1185	0.00
5	A₂'	509	491	0.00
6	A₂"	812	783	13.24
7	A₂"	140	135	0.05
8	E'	1557	1502	661.06
8	E'	1557	1502	661.06
9	E'	1308	1261	329.81
9	E'	1308	1261	329.77
10	E'	867	836	193.66
10	E'	867	836	193.64
11	E'	467	451	4.97
11	E'	467	451	4.97
12	E'	210	203	0.14
12	E'	210	203	0.14
13	E"	661	637	0.00
13	E"	661	637	0.00
14	E"	163	157	0.00
14	E"	163	157	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.276
C2	1.105	-0.638
C3	-1.105	-0.638
N4	0.000	-1.365
N5	-1.182	0.682
N6	1.182	0.682
Cl7	0.000	3.001
Cl8	2.599	-1.501
Cl9	-2.599	-1.501

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2094	2.2094	2.6403	1.3224	1.3224	1.7255	3.8029	3.8029
C2	2.2094		2.2094	1.3224	2.6403	1.3224	3.8029	1.7255	3.8029
C3	2.2094	2.2094		1.3224	1.3224	2.6403	3.8029	3.8029	1.7255
N4	2.6403	1.3224	1.3224		2.3637	2.3637	4.3657	2.6026	2.6026
N5	1.3224	2.6403	1.3224	2.3637		2.3637	2.6026	4.3657	2.6026
N6	1.3224	1.3224	2.6403	2.3637	2.3637		2.6026	2.6026	4.3657
Cl7	1.7255	3.8029	3.8029	4.3657	2.6026	2.6026		5.1980	5.1980
Cl8	3.8029	1.7255	3.8029	2.6026	4.3657	2.6026	5.1980		5.1980
Cl9	3.8029	3.8029	1.7255	2.6026	2.6026	4.3657	5.1980	5.1980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.313	C1	N6	C2	113.313
C2	N4	C3	113.313	N4	C2	N5	63.344
N4	C2	N6	126.687	N4	C2	Cl8	116.656
N4	C3	Cl9	116.656	N5	C1	N6	126.687
N5	C1	Cl7	116.656	N5	C3	Cl9	116.656
N6	C1	Cl7	116.656	N6	C2	Cl8	116.656

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

using model chemistry: B3PW91/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	0.001
2	C	0.001
3	C	0.001
4	N	0.005
5	N	0.005
6	N	0.005
7	Cl	-0.005
8	Cl	-0.005
9	Cl	-0.005

<r²>	571.879
(<r²>)^1/2	23.914

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

using model chemistry: B3PW91/TZVP

States and conformations

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