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	hartrees
Energy at 0K	-1659.089960
Energy at 298.15K	-1659.092572
HF Energy	-1659.089960
Nuclear repulsion energy	641.945914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1291	1242	0.00
2	A₁'	992	953	0.00
3	A₁'	404	389	0.00
4	A₂'	1234	1186	0.00
5	A₂'	503	484	0.00
6	A₂"	822	791	14.91
7	A₂"	141	136	0.04
8	E'	1557	1497	625.17
8	E'	1557	1497	625.17
9	E'	1306	1255	345.54
9	E'	1306	1255	345.57
10	E'	864	831	197.20
10	E'	864	831	197.21
11	E'	466	448	3.10
11	E'	466	448	3.10
12	E'	209	201	0.19
12	E'	209	201	0.19
13	E"	670	644	0.00
13	E"	670	644	0.00
14	E"	164	158	0.00
14	E"	164	158	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.275
C2	1.104	-0.638
C3	-1.104	-0.638
N4	0.000	-1.366
N5	-1.183	0.683
N6	1.183	0.683
Cl7	0.000	2.992
Cl8	2.591	-1.496
Cl9	-2.591	-1.496

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2087	2.2087	2.6410	1.3228	1.3228	1.7172	3.7943	3.7943
C2	2.2087		2.2087	1.3228	2.6410	1.3228	3.7943	1.7172	3.7943
C3	2.2087	2.2087		1.3228	1.3228	2.6410	3.7943	3.7943	1.7172
N4	2.6410	1.3228	1.3228		2.3656	2.3656	4.3582	2.5948	2.5948
N5	1.3228	2.6410	1.3228	2.3656		2.3656	2.5948	4.3582	2.5948
N6	1.3228	1.3228	2.6410	2.3656	2.3656		2.5948	2.5948	4.3582
Cl7	1.7172	3.7943	3.7943	4.3582	2.5948	2.5948		5.1830	5.1830
Cl8	3.7943	1.7172	3.7943	2.5948	4.3582	2.5948	5.1830		5.1830
Cl9	3.7943	3.7943	1.7172	2.5948	2.5948	4.3582	5.1830	5.1830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.200	C1	N6	C2	113.200
C2	N4	C3	113.200	N4	C2	N5	63.400
N4	C2	N6	126.800	N4	C2	Cl8	116.600
N4	C3	Cl9	116.600	N5	C1	N6	126.800
N5	C1	Cl7	116.600	N5	C3	Cl9	116.600
N6	C1	Cl7	116.600	N6	C2	Cl8	116.600

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

using model chemistry: B3PW91/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	0.207
2	C	0.207
3	C	0.207
4	N	-0.172
5	N	-0.172
6	N	-0.172
7	Cl	-0.034
8	Cl	-0.034
9	Cl	-0.034

<r²>	568.765
(<r²>)^1/2	23.849

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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