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	hartrees
Energy at 0K	-1659.022075
Energy at 298.15K	-1659.024675
HF Energy	-1659.022075
Nuclear repulsion energy	640.963988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1292	1244	0.00
2	A₁'	998	961	0.00
3	A₁'	404	389	0.00
4	A₂'	1237	1191	0.00
5	A₂'	508	489	0.00
6	A₂"	821	791	14.99
7	A₂"	139	134	0.03
8	E'	1563	1505	666.01
8	E'	1563	1505	666.03
9	E'	1309	1260	374.91
9	E'	1309	1260	374.94
10	E'	866	834	210.37
10	E'	866	834	210.36
11	E'	467	450	4.38
11	E'	467	450	4.37
12	E'	211	203	0.15
12	E'	211	203	0.15
13	E"	665	640	0.00
13	E"	665	640	0.00
14	E"	161	155	0.00
14	E"	161	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	-1.368
N5	-1.185	0.684
N6	1.185	0.684
Cl7	0.000	2.997
Cl8	2.596	-1.499
Cl9	-2.596	-1.499

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2107	2.2107	2.6441	1.3244	1.3244	1.7208	3.7997	3.7997
C2	2.2107		2.2107	1.3244	2.6441	1.3244	3.7997	1.7208	3.7997
C3	2.2107	2.2107		1.3244	1.3244	2.6441	3.7997	3.7997	1.7208
N4	2.6441	1.3244	1.3244		2.3690	2.3690	4.3649	2.5989	2.5989
N5	1.3244	2.6441	1.3244	2.3690		2.3690	2.5989	4.3649	2.5989
N6	1.3244	1.3244	2.6441	2.3690	2.3690		2.5989	2.5989	4.3649
Cl7	1.7208	3.7997	3.7997	4.3649	2.5989	2.5989		5.1912	5.1912
Cl8	3.7997	1.7208	3.7997	2.5989	4.3649	2.5989	5.1912		5.1912
Cl9	3.7997	3.7997	1.7208	2.5989	2.5989	4.3649	5.1912	5.1912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.145	C1	N6	C2	113.145
C2	N4	C3	113.145	N4	C2	N5	63.428
N4	C2	N6	126.855	N4	C2	Cl8	116.572
N4	C3	Cl9	116.572	N5	C1	N6	126.855
N5	C1	Cl7	116.572	N5	C3	Cl9	116.572
N6	C1	Cl7	116.572	N6	C2	Cl8	116.572

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

using model chemistry: B3PW91/6-311G**

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	0.220
2	C	0.220
3	C	0.220
4	N	-0.248
5	N	-0.248
6	N	-0.248
7	Cl	0.028
8	Cl	0.028
9	Cl	0.028

<r²>	571.076
(<r²>)^1/2	23.897

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

using model chemistry: B3PW91/6-311G**

States and conformations

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