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	hartrees
Energy at 0K	-1639.871181
Energy at 298.15K	-1639.873015
HF Energy	-1639.871181
Nuclear repulsion energy	619.427902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1371	1209	0.00
2	A₁'	910	803	0.00
3	A₁'	410	361	0.00
4	A₂'	1093	964	0.00
5	A₂'	459	405	0.00
6	A₂"	740	653	17.08
7	A₂"	139	123	2.51
8	E'	1500	1324	297.85
8	E'	1500	1324	297.85
9	E'	1296	1143	298.05
9	E'	1296	1143	298.05
10	E'	876	772	64.99
10	E'	876	772	65.00
11	E'	455	402	0.22
11	E'	455	402	0.21
12	E'	196	173	0.74
12	E'	196	173	0.74
13	E"	591	522	0.00
13	E"	591	522	0.00
14	E"	170	150	0.00
14	E"	170	150	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.309
C2	1.134	-0.654
C3	-1.134	-0.654
N4	0.000	-1.442
N5	-1.249	0.721
N6	1.249	0.721
Cl7	0.000	3.090
Cl8	2.676	-1.545
Cl9	-2.676	-1.545

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2672	2.2672	2.7511	1.3804	1.3804	1.7808	3.9120	3.9120
C2	2.2672		2.2672	1.3804	2.7511	1.3804	3.9120	1.7808	3.9120
C3	2.2672	2.2672		1.3804	1.3804	2.7511	3.9120	3.9120	1.7808
N4	2.7511	1.3804	1.3804		2.4979	2.4979	4.5319	2.6777	2.6777
N5	1.3804	2.7511	1.3804	2.4979		2.4979	2.6777	4.5319	2.6777
N6	1.3804	1.3804	2.7511	2.4979	2.4979		2.6777	2.6777	4.5319
Cl7	1.7808	3.9120	3.9120	4.5319	2.6777	2.6777		5.3515	5.3515
Cl8	3.9120	1.7808	3.9120	2.6777	4.5319	2.6777	5.3515		5.3515
Cl9	3.9120	3.9120	1.7808	2.6777	2.6777	4.5319	5.3515	5.3515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	110.411	C1	N6	C2	110.411
C2	N4	C3	110.411	N4	C2	N5	64.794
N4	C2	N6	129.589	N4	C2	Cl8	115.206
N4	C3	Cl9	115.206	N5	C1	N6	129.589
N5	C1	Cl7	115.206	N5	C3	Cl9	115.206
N6	C1	Cl7	115.206	N6	C2	Cl8	115.206

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

using model chemistry: PBE1PBE/STO-3G

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	0.201
2	C	0.201
3	C	0.201
4	N	-0.172
5	N	-0.172
6	N	-0.172
7	Cl	-0.029
8	Cl	-0.029
9	Cl	-0.029

<r²>	605.011
(<r²>)^1/2	24.597

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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