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	hartrees
Energy at 0K	-1658.452548
Energy at 298.15K	-1658.454935
HF Energy	-1658.452548
Nuclear repulsion energy	638.161134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1242	1227	0.00
2	A₁'	947	936	0.00
3	A₁'	391	386	0.00
4	A₂'	1213	1199	0.00
5	A₂'	489	483	0.00
6	A₂"	784	775	9.89
7	A₂"	136	135	0.00
8	E'	1482	1464	574.28
8	E'	1482	1464	574.28
9	E'	1247	1232	316.09
9	E'	1247	1232	316.15
10	E'	833	823	193.53
10	E'	833	823	193.53
11	E'	449	444	3.91
11	E'	449	444	3.91
12	E'	204	202	0.29
12	E'	204	202	0.29
13	E"	644	637	0.00
13	E"	644	637	0.00
14	E"	149	147	0.00
14	E"	149	147	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.287
C2	1.115	-0.644
C3	-1.115	-0.644
N4	0.000	-1.372
N5	-1.188	0.686
N6	1.188	0.686
Cl7	0.000	3.012
Cl8	2.608	-1.506
Cl9	-2.608	-1.506

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2298	2.2298	2.6590	1.3315	1.3315	1.7244	3.8217	3.8217
C2	2.2298		2.2298	1.3315	2.6590	1.3315	3.8217	1.7244	3.8217
C3	2.2298	2.2298		1.3315	1.3315	2.6590	3.8217	3.8217	1.7244
N4	2.6590	1.3315	1.3315		2.3758	2.3758	4.3834	2.6117	2.6117
N5	1.3315	2.6590	1.3315	2.3758		2.3758	2.6117	4.3834	2.6117
N6	1.3315	1.3315	2.6590	2.3758	2.3758		2.6117	2.6117	4.3834
Cl7	1.7244	3.8217	3.8217	4.3834	2.6117	2.6117		5.2166	5.2166
Cl8	3.8217	1.7244	3.8217	2.6117	4.3834	2.6117	5.2166		5.2166
Cl9	3.8217	3.8217	1.7244	2.6117	2.6117	4.3834	5.2166	5.2166

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.716	C1	N6	C2	113.716
C2	N4	C3	113.716	N4	C2	N5	63.142
N4	C2	N6	126.284	N4	C2	Cl8	116.858
N4	C3	Cl9	116.858	N5	C1	N6	126.284
N5	C1	Cl7	116.858	N5	C3	Cl9	116.858
N6	C1	Cl7	116.858	N6	C2	Cl8	116.858

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.138
2	C	0.138
3	C	0.138
4	N	-0.142
5	N	-0.142
6	N	-0.142
7	Cl	0.004
8	Cl	0.004
9	Cl	0.004

<r²>	574.584
(<r²>)^1/2	23.970

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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