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	hartrees
Energy at 0K	-1658.075797
Energy at 298.15K	-1658.078027
HF Energy	-1658.075797
Nuclear repulsion energy	623.517966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1256	1238	0.00
2	A₁'	904	892	0.00
3	A₁'	369	364	0.00
4	A₂'	1175	1159	0.00
5	A₂'	472	466	0.00
6	A₂"	788	777	9.67
7	A₂"	132	130	0.13
8	E'	1424	1404	608.48
8	E'	1424	1404	608.50
9	E'	1205	1189	289.82
9	E'	1205	1189	289.85
10	E'	793	782	177.65
10	E'	793	782	177.66
11	E'	433	427	7.55
11	E'	433	427	7.55
12	E'	195	193	0.03
12	E'	195	193	0.03
13	E"	633	624	0.00
13	E"	633	624	0.00
14	E"	156	153	0.00
14	E"	156	153	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.304
C2	1.130	-0.652
C3	-1.130	-0.652
N4	0.000	-1.393
N5	-1.206	0.696
N6	1.206	0.696
Cl7	0.000	3.089
Cl8	2.675	-1.544
Cl9	-2.675	-1.544

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2594	2.2594	2.6974	1.3509	1.3509	1.7844	3.9079	3.9079
C2	2.2594		2.2594	1.3509	2.6974	1.3509	3.9079	1.7844	3.9079
C3	2.2594	2.2594		1.3509	1.3509	2.6974	3.9079	3.9079	1.7844
N4	2.6974	1.3509	1.3509		2.4127	2.4127	4.4818	2.6793	2.6793
N5	1.3509	2.6974	1.3509	2.4127		2.4127	2.6793	4.4818	2.6793
N6	1.3509	1.3509	2.6974	2.4127	2.4127		2.6793	2.6793	4.4818
Cl7	1.7844	3.9079	3.9079	4.4818	2.6793	2.6793		5.3500	5.3500
Cl8	3.9079	1.7844	3.9079	2.6793	4.4818	2.6793	5.3500		5.3500
Cl9	3.9079	3.9079	1.7844	2.6793	2.6793	4.4818	5.3500	5.3500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.491	C1	N6	C2	113.491
C2	N4	C3	113.491	N4	C2	N5	63.254
N4	C2	N6	126.509	N4	C2	Cl8	116.746
N4	C3	Cl9	116.746	N5	C1	N6	126.509
N5	C1	Cl7	116.746	N5	C3	Cl9	116.746
N6	C1	Cl7	116.746	N6	C2	Cl8	116.746

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

using model chemistry: PBEPBE/6-31G

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	-0.078
2	C	-0.078
3	C	-0.078
4	N	-0.168
5	N	-0.168
6	N	-0.168
7	Cl	0.246
8	Cl	0.246
9	Cl	0.246

<r²>	603.008
(<r²>)^1/2	24.556

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

using model chemistry: PBEPBE/6-31G

States and conformations

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