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	hartrees
Energy at 0K	-1648.571976
Energy at 298.15K	-1648.574430
HF Energy	-1647.537964
Nuclear repulsion energy	630.101700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1323	1271	0.00
2	A₁'	942	905	0.00
3	A₁'	390	375	0.00
4	A₂'	898	863	0.00
5	A₂'	471	453	0.00
6	A₂"	822	790	20.86
7	A₂"	143	138	0.10
8	E'	1412	1357	482.87
8	E'	1412	1357	482.87
9	E'	1222	1174	221.92
9	E'	1222	1174	221.92
10	E'	839	807	116.25
10	E'	839	807	116.25
11	E'	464	446	1.39
11	E'	464	446	1.39
12	E'	203	195	0.01
12	E'	203	195	0.01
13	E"	655	630	0.00
13	E"	655	630	0.00
14	E"	180	173	0.00
14	E"	180	173	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.316
C2	1.140	-0.658
C3	-1.140	-0.658
N4	0.000	-1.388
N5	-1.202	0.694
N6	1.202	0.694
Cl7	0.000	3.048
Cl8	2.639	-1.524
Cl9	-2.639	-1.524

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2798	2.2798	2.7046	1.3537	1.3537	1.7314	3.8771	3.8771
C2	2.2798		2.2798	1.3537	2.7046	1.3537	3.8771	1.7314	3.8771
C3	2.2798	2.2798		1.3537	1.3537	2.7046	3.8771	3.8771	1.7314
N4	2.7046	1.3537	1.3537		2.4047	2.4047	4.4360	2.6428	2.6428
N5	1.3537	2.7046	1.3537	2.4047		2.4047	2.6428	4.4360	2.6428
N6	1.3537	1.3537	2.7046	2.4047	2.4047		2.6428	2.6428	4.4360
Cl7	1.7314	3.8771	3.8771	4.4360	2.6428	2.6428		5.2786	5.2786
Cl8	3.8771	1.7314	3.8771	2.6428	4.4360	2.6428	5.2786		5.2786
Cl9	3.8771	3.8771	1.7314	2.6428	2.6428	4.4360	5.2786	5.2786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	114.709	C1	N6	C2	114.709
C2	N4	C3	114.709	N4	C2	N5	62.645
N4	C2	N6	125.291	N4	C2	Cl8	117.355
N4	C3	Cl9	117.355	N5	C1	N6	125.291
N5	C1	Cl7	117.355	N5	C3	Cl9	117.355
N6	C1	Cl7	117.355	N6	C2	Cl8	117.355

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

using model chemistry: QCISD/3-21G*

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: QCISD/3-21G*

States and conformations

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