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	hartrees
Energy at 0K	-1659.363504
Energy at 298.15K	-1659.366083
HF Energy	-1659.363504
Nuclear repulsion energy	639.564120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1277	1235	0.00
2	A₁'	988	955	0.00
3	A₁'	397	384	0.00
4	A₂'	1194	1155	0.00
5	A₂'	501	485	0.00
6	A₂"	820	794	13.58
7	A₂"	140	135	0.03
8	E'	1531	1481	626.26
8	E'	1531	1481	626.26
9	E'	1289	1247	336.80
9	E'	1289	1247	336.82
10	E'	855	827	193.70
10	E'	855	827	193.71
11	E'	462	447	4.46
11	E'	462	447	4.46
12	E'	207	200	0.31
12	E'	207	200	0.31
13	E"	667	645	0.00
13	E"	667	645	0.00
14	E"	166	161	0.00
14	E"	166	161	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.283
C2	1.111	-0.641
C3	-1.111	-0.641
N4	0.000	-1.363
N5	-1.180	0.681
N6	1.180	0.681
Cl7	0.000	3.009
Cl8	2.606	-1.504
Cl9	-2.606	-1.504

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2218	2.2218	2.6454	1.3245	1.3245	1.7262	3.8157	3.8157
C2	2.2218		2.2218	1.3245	2.6454	1.3245	3.8157	1.7262	3.8157
C3	2.2218	2.2218		1.3245	1.3245	2.6454	3.8157	3.8157	1.7262
N4	2.6454	1.3245	1.3245		2.3601	2.3601	4.3716	2.6097	2.6097
N5	1.3245	2.6454	1.3245	2.3601		2.3601	2.6097	4.3716	2.6097
N6	1.3245	1.3245	2.6454	2.3601	2.3601		2.6097	2.6097	4.3716
Cl7	1.7262	3.8157	3.8157	4.3716	2.6097	2.6097		5.2117	5.2117
Cl8	3.8157	1.7262	3.8157	2.6097	4.3716	2.6097	5.2117		5.2117
Cl9	3.8157	3.8157	1.7262	2.6097	2.6097	4.3716	5.2117	5.2117

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	114.015	C1	N6	C2	114.015
C2	N4	C3	114.015	N4	C2	N5	62.992
N4	C2	N6	125.985	N4	C2	Cl8	117.008
N4	C3	Cl9	117.008	N5	C1	N6	125.985
N5	C1	Cl7	117.008	N5	C3	Cl9	117.008
N6	C1	Cl7	117.008	N6	C2	Cl8	117.008

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	0.464
2	C	0.464
3	C	0.464
4	N	-0.331
5	N	-0.331
6	N	-0.331
7	Cl	-0.133
8	Cl	-0.133
9	Cl	-0.133

<r²>	573.824
(<r²>)^1/2	23.955

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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