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	hartrees
Energy at 0K	-1659.183199
Energy at 298.15K	-1659.185810
HF Energy	-1659.183199
Nuclear repulsion energy	642.427054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1296	1238	0.00
2	A₁'	1010	965	0.00
3	A₁'	406	388	0.00
4	A₂'	1189	1135	0.00
5	A₂'	498	476	0.00
6	A₂"	837	799	16.98
7	A₂"	127	121	0.05
8	E'	1592	1520	656.20
8	E'	1592	1520	656.46
9	E'	1328	1268	361.88
9	E'	1328	1268	362.93
10	E'	868	829	202.59
10	E'	868	829	203.17
11	E'	469	448	2.76
11	E'	469	448	2.72
12	E'	205	196	0.17
12	E'	205	196	0.18
13	E"	672	642	0.00
13	E"	672	642	0.00
14	E"	170	162	0.00
14	E"	170	162	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.275
C2	1.104	-0.637
C3	-1.104	-0.637
N4	0.000	-1.364
N5	-1.182	0.682
N6	1.182	0.682
Cl7	0.000	2.990
Cl8	2.590	-1.495
Cl9	-2.590	-1.495

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2084	2.2084	2.6394	1.3219	1.3219	1.7153	3.7921	3.7921
C2	2.2084		2.2084	1.3219	2.6394	1.3219	3.7921	1.7153	3.7921
C3	2.2084	2.2084		1.3219	1.3219	2.6394	3.7921	3.7921	1.7153
N4	2.6394	1.3219	1.3219		2.3631	2.3631	4.3546	2.5929	2.5929
N5	1.3219	2.6394	1.3219	2.3631		2.3631	2.5929	4.3546	2.5929
N6	1.3219	1.3219	2.6394	2.3631	2.3631		2.5929	2.5929	4.3546
Cl7	1.7153	3.7921	3.7921	4.3546	2.5929	2.5929		5.1793	5.1793
Cl8	3.7921	1.7153	3.7921	2.5929	4.3546	2.5929	5.1793		5.1793
Cl9	3.7921	3.7921	1.7153	2.5929	2.5929	4.3546	5.1793	5.1793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.287	C1	N6	C2	113.287
C2	N4	C3	113.287	N4	C2	N5	63.356
N4	C2	N6	126.713	N4	C2	Cl8	116.644
N4	C3	Cl9	116.644	N5	C1	N6	126.713
N5	C1	Cl7	116.644	N5	C3	Cl9	116.644
N6	C1	Cl7	116.644	N6	C2	Cl8	116.644

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

using model chemistry: M06-2X/cc-pVTZ

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	0.192
2	C	0.192
3	C	0.192
4	N	-0.187
5	N	-0.187
6	N	-0.187
7	Cl	-0.005
8	Cl	-0.005
9	Cl	-0.005

<r²>	568.390
(<r²>)^1/2	23.841

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

using model chemistry: M06-2X/cc-pVTZ

States and conformations

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