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	hartrees
Energy at 0K	-1658.972148
Energy at 298.15K	-1658.974736
HF Energy	-1658.972148
Nuclear repulsion energy	639.449872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1296	1250	0.00
2	A₁'	996	961	0.00
3	A₁'	404	390	0.00
4	A₂'	1264	1220	0.00
5	A₂'	503	485	0.00
6	A₂"	811	783	15.39
7	A₂"	139	135	0.05
8	E'	1577	1522	606.91
8	E'	1577	1522	606.91
9	E'	1316	1270	341.08
9	E'	1316	1270	341.09
10	E'	865	835	193.53
10	E'	865	835	193.52
11	E'	466	450	3.28
11	E'	466	450	3.29
12	E'	209	202	0.09
12	E'	209	202	0.09
13	E"	661	638	0.00
13	E"	661	638	0.00
14	E"	163	157	0.00
14	E"	163	157	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.278
C2	1.107	-0.639
C3	-1.107	-0.639
N4	0.000	-1.375
N5	-1.190	0.687
N6	1.190	0.687
Cl7	0.000	3.003
Cl8	2.600	-1.501
Cl9	-2.600	-1.501

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2135	2.2135	2.6526	1.3289	1.3289	1.7247	3.8061	3.8061
C2	2.2135		2.2135	1.3289	2.6526	1.3289	3.8061	1.7247	3.8061
C3	2.2135	2.2135		1.3289	1.3289	2.6526	3.8061	3.8061	1.7247
N4	2.6526	1.3289	1.3289		2.3810	2.3810	4.3773	2.6035	2.6035
N5	1.3289	2.6526	1.3289	2.3810		2.3810	2.6035	4.3773	2.6035
N6	1.3289	1.3289	2.6526	2.3810	2.3810		2.6035	2.6035	4.3773
Cl7	1.7247	3.8061	3.8061	4.3773	2.6035	2.6035		5.2008	5.2008
Cl8	3.8061	1.7247	3.8061	2.6035	4.3773	2.6035	5.2008		5.2008
Cl9	3.8061	3.8061	1.7247	2.6035	2.6035	4.3773	5.2008	5.2008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	112.773	C1	N6	C2	112.773
C2	N4	C3	112.773	N4	C2	N5	63.613
N4	C2	N6	127.227	N4	C2	Cl8	116.387
N4	C3	Cl9	116.387	N5	C1	N6	127.227
N5	C1	Cl7	116.387	N5	C3	Cl9	116.387
N6	C1	Cl7	116.387	N6	C2	Cl8	116.387

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

using model chemistry: B3PW91/cc-pVDZ

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	0.139
2	C	0.139
3	C	0.139
4	N	-0.152
5	N	-0.152
6	N	-0.152
7	Cl	0.013
8	Cl	0.013
9	Cl	0.013

<r²>	572.487
(<r²>)^1/2	23.927

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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