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	hartrees
Energy at 0K	-1656.651820
Energy at 298.15K	-1656.654512
HF Energy	-1655.383008
Nuclear repulsion energy	639.634947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1339	1255	0.00
2	A₁'	1026	962	0.00
3	A₁'	415	389	0.00
4	A₂'	1150	1078	0.00
5	A₂'	512	480	0.00
6	A₂"	822	771	19.64
7	A₂"	145	136	0.11
8	E'	1631	1529	541.42
8	E'	1631	1529	541.42
9	E'	1366	1281	289.21
9	E'	1366	1281	289.21
10	E'	893	838	146.23
10	E'	893	838	146.23
11	E'	480	450	0.28
11	E'	480	450	0.28
12	E'	213	200	0.09
12	E'	213	200	0.09
13	E"	663	621	0.00
13	E"	663	621	0.00
14	E"	177	166	0.00
14	E"	177	166	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.283
C2	1.111	-0.642
C3	-1.111	-0.642
N4	0.000	-1.372
N5	-1.189	0.686
N6	1.189	0.686
Cl7	0.000	3.002
Cl8	2.600	-1.501
Cl9	-2.600	-1.501

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2228	2.2228	2.6557	1.3301	1.3301	1.7185	3.8092	3.8092
C2	2.2228		2.2228	1.3301	2.6557	1.3301	3.8092	1.7185	3.8092
C3	2.2228	2.2228		1.3301	1.3301	2.6557	3.8092	3.8092	1.7185
N4	2.6557	1.3301	1.3301		2.3771	2.3771	4.3742	2.6029	2.6029
N5	1.3301	2.6557	1.3301	2.3771		2.3771	2.6029	4.3742	2.6029
N6	1.3301	1.3301	2.6557	2.3771	2.3771		2.6029	2.6029	4.3742
Cl7	1.7185	3.8092	3.8092	4.3742	2.6029	2.6029		5.1994	5.1994
Cl8	3.8092	1.7185	3.8092	2.6029	4.3742	2.6029	5.1994		5.1994
Cl9	3.8092	3.8092	1.7185	2.6029	2.6029	4.3742	5.1994	5.1994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.351	C1	N6	C2	113.351
C2	N4	C3	113.351	N4	C2	N5	63.325
N4	C2	N6	126.649	N4	C2	Cl8	116.675
N4	C3	Cl9	116.675	N5	C1	N6	126.649
N5	C1	Cl7	116.675	N5	C3	Cl9	116.676
N6	C1	Cl7	116.675	N6	C2	Cl8	116.676

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

using model chemistry: CCD/6-31G**

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

using model chemistry: CCD/6-31G**

States and conformations

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