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	hartrees
Energy at 0K	-1658.339015
Energy at 298.15K	-1658.341387
HF Energy	-1658.339015
Nuclear repulsion energy	634.933860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1245	1238	0.00
2	A₁'	949	944	0.00
3	A₁'	389	387	0.00
4	A₂'	1242	1234	0.00
5	A₂'	487	484	0.00
6	A₂"	772	767	11.00
7	A₂"	133	132	0.02
8	E'	1501	1492	550.48
8	E'	1501	1492	550.46
9	E'	1254	1247	326.83
9	E'	1254	1247	326.84
10	E'	831	826	196.03
10	E'	831	826	196.03
11	E'	448	445	4.81
11	E'	448	445	4.81
12	E'	203	202	0.10
12	E'	203	202	0.10
13	E"	634	630	0.00
13	E"	634	630	0.00
14	E"	149	148	0.00
14	E"	149	148	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.285
C2	1.113	-0.642
C3	-1.113	-0.642
N4	0.000	-1.389
N5	-1.203	0.694
N6	1.203	0.694
Cl7	0.000	3.022
Cl8	2.617	-1.511
Cl9	-2.617	-1.511

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2256	2.2256	2.6738	1.3399	1.3399	1.7372	3.8298	3.8298
C2	2.2256		2.2256	1.3399	2.6738	1.3399	3.8298	1.7372	3.8298
C3	2.2256	2.2256		1.3399	1.3399	2.6738	3.8298	3.8298	1.7372
N4	2.6738	1.3399	1.3399		2.4056	2.4056	4.4110	2.6201	2.6201
N5	1.3399	2.6738	1.3399	2.4056		2.4056	2.6201	4.4110	2.6201
N6	1.3399	1.3399	2.6738	2.4056	2.4056		2.6201	2.6201	4.4110
Cl7	1.7372	3.8298	3.8298	4.4110	2.6201	2.6201		5.2344	5.2344
Cl8	3.8298	1.7372	3.8298	2.6201	4.4110	2.6201	5.2344		5.2344
Cl9	3.8298	3.8298	1.7372	2.6201	2.6201	4.4110	5.2344	5.2344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	112.295	C1	N6	C2	112.295
C2	N4	C3	112.295	N4	C2	N5	63.852
N4	C2	N6	127.705	N4	C2	Cl8	116.148
N4	C3	Cl9	116.148	N5	C1	N6	127.705
N5	C1	Cl7	116.148	N5	C3	Cl9	116.148
N6	C1	Cl7	116.148	N6	C2	Cl8	116.148

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

using model chemistry: PBEPBE/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	0.089
2	C	0.089
3	C	0.089
4	N	-0.110
5	N	-0.110
6	N	-0.110
7	Cl	0.021
8	Cl	0.021
9	Cl	0.021

<r²>	579.515
(<r²>)^1/2	24.073

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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