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	hartrees
Energy at 0K	-1658.561186
Energy at 298.15K	-1658.563849
HF Energy	-1658.561186
Nuclear repulsion energy	643.299650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1306	1255	0.00
2	A₁'	1001	962	0.00
3	A₁'	411	395	0.00
4	A₂'	1250	1201	0.00
5	A₂'	506	486	0.00
6	A₂"	829	797	15.21
7	A₂"	142	137	0.04
8	E'	1579	1518	628.26
8	E'	1579	1518	628.29
9	E'	1323	1272	352.14
9	E'	1323	1272	352.10
10	E'	875	841	192.60
10	E'	875	841	192.58
11	E'	471	453	2.15
11	E'	471	453	2.15
12	E'	211	203	0.18
12	E'	211	203	0.18
13	E"	675	649	0.00
13	E"	675	649	0.00
14	E"	166	159	0.00
14	E"	166	159	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.273
C2	1.103	-0.637
C3	-1.103	-0.637
N4	0.000	-1.365
N5	-1.182	0.682
N6	1.182	0.682
Cl7	0.000	2.985
Cl8	2.585	-1.493
Cl9	-2.585	-1.493

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2052	2.2052	2.6378	1.3213	1.3213	1.7120	3.7859	3.7859
C2	2.2052		2.2052	1.3213	2.6378	1.3213	3.7859	1.7120	3.7859
C3	2.2052	2.2052		1.3213	1.3213	2.6378	3.7859	3.7859	1.7120
N4	2.6378	1.3213	1.3213		2.3636	2.3636	4.3498	2.5884	2.5884
N5	1.3213	2.6378	1.3213	2.3636		2.3636	2.5884	4.3498	2.5884
N6	1.3213	1.3213	2.6378	2.3636	2.3636		2.5884	2.5884	4.3498
Cl7	1.7120	3.7859	3.7859	4.3498	2.5884	2.5884		5.1704	5.1704
Cl8	3.7859	1.7120	3.7859	2.5884	4.3498	2.5884	5.1704		5.1704
Cl9	3.7859	3.7859	1.7120	2.5884	2.5884	4.3498	5.1704	5.1704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.127	C1	N6	C2	113.127
C2	N4	C3	113.127	N4	C2	N5	63.436
N4	C2	N6	126.873	N4	C2	Cl8	116.564
N4	C3	Cl9	116.564	N5	C1	N6	126.873
N5	C1	Cl7	116.564	N5	C3	Cl9	116.564
N6	C1	Cl7	116.564	N6	C2	Cl8	116.564

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

using model chemistry: PBE1PBE/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	0.191
2	C	0.191
3	C	0.191
4	N	-0.159
5	N	-0.159
6	N	-0.159
7	Cl	-0.032
8	Cl	-0.032
9	Cl	-0.032

<r²>	566.432
(<r²>)^1/2	23.800

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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