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	hartrees
Energy at 0K	-1659.160834
Energy at 298.15K	-1659.163485
HF Energy	-1659.160834
Nuclear repulsion energy	640.992319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1308	1249	0.00
2	A₁'	1012	966	0.00
3	A₁'	407	389	0.00
4	A₂'	1205	1150	0.00
5	A₂'	511	488	0.00
6	A₂"	825	788	15.01
7	A₂"	142	136	0.09
8	E'	1587	1515	686.87
8	E'	1587	1515	686.95
9	E'	1329	1269	324.49
9	E'	1329	1269	326.01
10	E'	878	838	185.56
10	E'	878	838	186.10
11	E'	473	452	4.05
11	E'	473	452	4.01
12	E'	211	201	0.10
12	E'	211	201	0.10
13	E"	667	637	0.00
13	E"	667	637	0.00
14	E"	167	159	0.00
14	E"	167	159	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.278
C2	1.107	-0.639
C3	-1.107	-0.639
N4	0.000	-1.360
N5	-1.177	0.680
N6	1.177	0.680
Cl7	0.000	3.002
Cl8	2.600	-1.501
Cl9	-2.600	-1.501

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2132	2.2132	2.6374	1.3206	1.3206	1.7246	3.8057	3.8057
C2	2.2132		2.2132	1.3206	2.6374	1.3206	3.8057	1.7246	3.8057
C3	2.2132	2.2132		1.3206	1.3206	2.6374	3.8057	3.8057	1.7246
N4	2.6374	1.3206	1.3206		2.3548	2.3548	4.3619	2.6040	2.6040
N5	1.3206	2.6374	1.3206	2.3548		2.3548	2.6040	4.3619	2.6040
N6	1.3206	1.3206	2.6374	2.3548	2.3548		2.6040	2.6040	4.3619
Cl7	1.7246	3.8057	3.8057	4.3619	2.6040	2.6040		5.2003	5.2003
Cl8	3.8057	1.7246	3.8057	2.6040	4.3619	2.6040	5.2003		5.2003
Cl9	3.8057	3.8057	1.7246	2.6040	2.6040	4.3619	5.2003	5.2003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.852	C1	N6	C2	113.852
C2	N4	C3	113.852	N4	C2	N5	63.074
N4	C2	N6	126.148	N4	C2	Cl8	116.926
N4	C3	Cl9	116.926	N5	C1	N6	126.148
N5	C1	Cl7	116.926	N5	C3	Cl9	116.926
N6	C1	Cl7	116.926	N6	C2	Cl8	116.926

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

using model chemistry: wB97X-D/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	0.006
2	C	0.006
3	C	0.006
4	N	-0.010
5	N	-0.010
6	N	-0.010
7	Cl	0.004
8	Cl	0.004
9	Cl	0.004

<r²>	571.603
(<r²>)^1/2	23.908

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

using model chemistry: wB97X-D/TZVP

States and conformations

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