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	hartrees
Energy at 0K	-1659.200643
Energy at 298.15K	-1659.203260
HF Energy	-1659.200643
Nuclear repulsion energy	642.351863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1305	1249	0.00
2	A₁'	1008	964	0.00
3	A₁'	413	395	0.00
4	A₂'	1267	1212	0.00
5	A₂'	505	483	0.00
6	A₂"	820	785	13.41
7	A₂"	142	136	0.05
8	E'	1594	1525	665.17
8	E'	1594	1525	665.41
9	E'	1332	1274	336.62
9	E'	1332	1274	336.31
10	E'	878	840	194.65
10	E'	878	840	194.69
11	E'	472	452	1.98
11	E'	472	452	1.98
12	E'	213	204	0.20
12	E'	213	204	0.20
13	E"	660	631	0.00
13	E"	660	631	0.00
14	E"	162	155	0.00
14	E"	162	155	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.276
C2	1.105	-0.638
C3	-1.105	-0.638
N4	0.000	-1.367
N5	-1.184	0.684
N6	1.184	0.684
Cl7	0.000	2.989
Cl8	2.589	-1.495
Cl9	-2.589	-1.495

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2107	2.2107	2.6434	1.3240	1.3240	1.7128	3.7920	3.7920
C2	2.2107		2.2107	1.3240	2.6434	1.3240	3.7920	1.7128	3.7920
C3	2.2107	2.2107		1.3240	1.3240	2.6434	3.7920	3.7920	1.7128
N4	2.6434	1.3240	1.3240		2.3678	2.3678	4.3562	2.5918	2.5918
N5	1.3240	2.6434	1.3240	2.3678		2.3678	2.5918	4.3562	2.5918
N6	1.3240	1.3240	2.6434	2.3678	2.3678		2.5918	2.5918	4.3562
Cl7	1.7128	3.7920	3.7920	4.3562	2.5918	2.5918		5.1774	5.1774
Cl8	3.7920	1.7128	3.7920	2.5918	4.3562	2.5918	5.1774		5.1774
Cl9	3.7920	3.7920	1.7128	2.5918	2.5918	4.3562	5.1774	5.1774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.196	C1	N6	C2	113.196
C2	N4	C3	113.196	N4	C2	N5	63.402
N4	C2	N6	126.804	N4	C2	Cl8	116.598
N4	C3	Cl9	116.598	N5	C1	N6	126.804
N5	C1	Cl7	116.598	N5	C3	Cl9	116.598
N6	C1	Cl7	116.598	N6	C2	Cl8	116.598

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

using model chemistry: B1B95/6-31+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	-0.212
2	C	-0.212
3	C	-0.212
4	N	0.014
5	N	0.014
6	N	0.014
7	Cl	0.198
8	Cl	0.198
9	Cl	0.198

<r²>	568.433
(<r²>)^1/2	23.842

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

using model chemistry: B1B95/6-31+G**

States and conformations

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