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	hartrees
Energy at 0K	-1656.742913
Energy at 298.15K	-1656.745594
HF Energy	-1655.467881
Nuclear repulsion energy	637.562929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1329	1272	0.00
2	A₁'	1022	978	0.00
3	A₁'	409	392	0.00
4	A₂'	1143	1094	0.00
5	A₂'	501	480	0.00
6	A₂"	823	788	16.57
7	A₂"	144	138	0.09
8	E'	1625	1554	534.41
8	E'	1625	1554	534.41
9	E'	1357	1298	299.09
9	E'	1357	1298	299.09
10	E'	883	845	146.70
10	E'	883	845	146.70
11	E'	475	455	0.56
11	E'	475	455	0.56
12	E'	210	201	0.05
12	E'	210	201	0.05
13	E"	664	635	0.00
13	E"	664	635	0.00
14	E"	177	169	0.00
14	E"	177	169	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.284
C2	1.112	-0.642
C3	-1.112	-0.642
N4	0.000	-1.379
N5	-1.195	0.690
N6	1.195	0.690
Cl7	0.000	3.011
Cl8	2.607	-1.505
Cl9	-2.607	-1.505

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2238	2.2238	2.6634	1.3343	1.3343	1.7269	3.8183	3.8183
C2	2.2238		2.2238	1.3343	2.6634	1.3343	3.8183	1.7269	3.8183
C3	2.2238	2.2238		1.3343	1.3343	2.6634	3.8183	3.8183	1.7269
N4	2.6634	1.3343	1.3343		2.3893	2.3893	4.3903	2.6105	2.6105
N5	1.3343	2.6634	1.3343	2.3893		2.3893	2.6105	4.3903	2.6105
N6	1.3343	1.3343	2.6634	2.3893	2.3893		2.6105	2.6105	4.3903
Cl7	1.7269	3.8183	3.8183	4.3903	2.6105	2.6105		5.2149	5.2149
Cl8	3.8183	1.7269	3.8183	2.6105	4.3903	2.6105	5.2149		5.2149
Cl9	3.8183	3.8183	1.7269	2.6105	2.6105	4.3903	5.2149	5.2149

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	112.885	C1	N6	C2	112.885
C2	N4	C3	112.885	N4	C2	N5	63.558
N4	C2	N6	127.115	N4	C2	Cl8	116.442
N4	C3	Cl9	116.442	N5	C1	N6	127.115
N5	C1	Cl7	116.442	N5	C3	Cl9	116.443
N6	C1	Cl7	116.442	N6	C2	Cl8	116.443

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

using model chemistry: CCD/cc-pVDZ

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

using model chemistry: CCD/cc-pVDZ

States and conformations

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