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	hartrees
Energy at 0K	-1659.220348
Energy at 298.15K	-1659.222977
HF Energy	-1659.220348
Nuclear repulsion energy	643.695693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1308	1253	0.00
2	A₁'	999	957	0.00
3	A₁'	412	395	0.00
4	A₂'	1259	1206	0.00
5	A₂'	499	478	0.00
6	A₂"	831	796	17.48
7	A₂"	143	137	0.09
8	E'	1588	1521	593.42
8	E'	1588	1521	593.50
9	E'	1324	1268	350.51
9	E'	1324	1268	350.71
10	E'	872	835	197.51
10	E'	872	835	197.48
11	E'	470	450	1.40
11	E'	470	450	1.40
12	E'	210	201	0.12
12	E'	210	201	0.12
13	E"	675	646	0.00
13	E"	675	646	0.00
14	E"	165	158	0.00
14	E"	165	158	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.272
C2	1.101	-0.636
C3	-1.101	-0.636
N4	0.000	-1.366
N5	-1.183	0.683
N6	1.183	0.683
Cl7	0.000	2.982
Cl8	2.583	-1.491
Cl9	-2.583	-1.491

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2028	2.2028	2.6375	1.3212	1.3212	1.7107	3.7823	3.7823
C2	2.2028		2.2028	1.3212	2.6375	1.3212	3.7823	1.7107	3.7823
C3	2.2028	2.2028		1.3212	1.3212	2.6375	3.7823	3.7823	1.7107
N4	2.6375	1.3212	1.3212		2.3655	2.3655	4.3482	2.5859	2.5859
N5	1.3212	2.6375	1.3212	2.3655		2.3655	2.5859	4.3482	2.5859
N6	1.3212	1.3212	2.6375	2.3655	2.3655		2.5859	2.5859	4.3482
Cl7	1.7107	3.7823	3.7823	4.3482	2.5859	2.5859		5.1658	5.1658
Cl8	3.7823	1.7107	3.7823	2.5859	4.3482	2.5859	5.1658		5.1658
Cl9	3.7823	3.7823	1.7107	2.5859	2.5859	4.3482	5.1658	5.1658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	112.940	C1	N6	C2	112.940
C2	N4	C3	112.940	N4	C2	N5	63.530
N4	C2	N6	127.060	N4	C2	Cl8	116.470
N4	C3	Cl9	116.470	N5	C1	N6	127.060
N5	C1	Cl7	116.470	N5	C3	Cl9	116.470
N6	C1	Cl7	116.470	N6	C2	Cl8	116.470

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

using model chemistry: B1B95/6-31G(2df,p)

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	0.331
2	C	0.331
3	C	0.331
4	N	-0.292
5	N	-0.292
6	N	-0.292
7	Cl	-0.039
8	Cl	-0.039
9	Cl	-0.039

<r²>	565.181
(<r²>)^1/2	23.774

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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