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	hartrees
Energy at 0K	-1658.896104
Energy at 298.15K	-1658.898689
HF Energy	-1658.896104
Nuclear repulsion energy	640.062630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1293	1242	0.00
2	A₁'	998	958	0.00
3	A₁'	408	391	0.00
4	A₂'	1261	1211	0.00
5	A₂'	509	489	0.00
6	A₂"	813	781	12.81
7	A₂"	140	135	0.04
8	E'	1570	1508	658.00
8	E'	1570	1508	657.99
9	E'	1316	1263	328.87
9	E'	1316	1263	328.79
10	E'	871	836	192.22
10	E'	871	836	192.20
11	E'	469	451	3.07
11	E'	469	451	3.07
12	E'	211	203	0.21
12	E'	211	203	0.21
13	E"	656	630	0.00
13	E"	656	630	0.00
14	E"	162	155	0.00
14	E"	162	155	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.281
C2	1.109	-0.640
C3	-1.109	-0.640
N4	0.000	-1.371
N5	-1.188	0.686
N6	1.188	0.686
Cl7	0.000	3.000
Cl8	2.598	-1.500
Cl9	-2.598	-1.500

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2180	2.2180	2.6518	1.3282	1.3282	1.7197	3.8057	3.8057
C2	2.2180		2.2180	1.3282	2.6518	1.3282	3.8057	1.7197	3.8057
C3	2.2180	2.2180		1.3282	1.3282	2.6518	3.8057	3.8057	1.7197
N4	2.6518	1.3282	1.3282		2.3751	2.3751	4.3715	2.6015	2.6015
N5	1.3282	2.6518	1.3282	2.3751		2.3751	2.6015	4.3715	2.6015
N6	1.3282	1.3282	2.6518	2.3751	2.3751		2.6015	2.6015	4.3715
Cl7	1.7197	3.8057	3.8057	4.3715	2.6015	2.6015		5.1966	5.1966
Cl8	3.8057	1.7197	3.8057	2.6015	4.3715	2.6015	5.1966		5.1966
Cl9	3.8057	3.8057	1.7197	2.6015	2.6015	4.3715	5.1966	5.1966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.219	C1	N6	C2	113.219
C2	N4	C3	113.220	N4	C2	N5	63.390
N4	C2	N6	126.780	N4	C2	Cl8	116.610
N4	C3	Cl9	116.610	N5	C1	N6	126.781
N5	C1	Cl7	116.610	N5	C3	Cl9	116.610
N6	C1	Cl7	116.610	N6	C2	Cl8	116.610

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

using model chemistry: B3PW91/6-31+G**

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	-0.272
2	C	-0.272
3	C	-0.272
4	N	0.022
5	N	0.022
6	N	0.022
7	Cl	0.250
8	Cl	0.250
9	Cl	0.250

<r²>	572.292
(<r²>)^1/2	23.923

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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