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	hartrees
Energy at 0K	-1657.212228
Energy at 298.15K	-1657.214911
HF Energy	-1655.589168
Nuclear repulsion energy	641.221531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1320	1261	0.00
2	A₁'	1007	962	0.00
3	A₁'	411	392	0.00
4	A₂'	1146	1095	0.00
5	A₂'	505	482	0.00
6	A₂"	832	795	17.49
7	A₂"	144	137	0.04
8	E'	1586	1516	588.35
8	E'	1586	1516	588.35
9	E'	1333	1273	320.93
9	E'	1333	1273	320.93
10	E'	881	841	151.46
10	E'	881	841	151.46
11	E'	475	454	0.66
11	E'	475	454	0.66
12	E'	211	201	0.15
12	E'	211	201	0.15
13	E"	676	646	0.00
13	E"	676	646	0.00
14	E"	170	163	0.00
14	E"	170	163	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.277
C2	1.106	-0.638
C3	-1.106	-0.638
N4	0.000	-1.371
N5	-1.188	0.686
N6	1.188	0.686
Cl7	0.000	2.994
Cl8	2.593	-1.497
Cl9	-2.593	-1.497

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2117	2.2117	2.6483	1.3267	1.3267	1.7168	3.7968	3.7968
C2	2.2117		2.2117	1.3267	2.6483	1.3267	3.7968	1.7168	3.7968
C3	2.2117	2.2117		1.3267	1.3267	2.6483	3.7968	3.7968	1.7168
N4	2.6483	1.3267	1.3267		2.3753	2.3753	4.3651	2.5957	2.5957
N5	1.3267	2.6483	1.3267	2.3753		2.3753	2.5957	4.3651	2.5957
N6	1.3267	1.3267	2.6483	2.3753	2.3753		2.5957	2.5957	4.3651
Cl7	1.7168	3.7968	3.7968	4.3651	2.5957	2.5957		5.1853	5.1853
Cl8	3.7968	1.7168	3.7968	2.5957	4.3651	2.5957	5.1853		5.1853
Cl9	3.7968	3.7968	1.7168	2.5957	2.5957	4.3651	5.1853	5.1853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	112.933	C1	N6	C2	112.933
C2	N4	C3	112.933	N4	C2	N5	63.533
N4	C2	N6	127.067	N4	C2	Cl8	116.467
N4	C3	Cl9	116.467	N5	C1	N6	127.067
N5	C1	Cl7	116.467	N5	C3	Cl9	116.467
N6	C1	Cl7	116.467	N6	C2	Cl8	116.467

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

using model chemistry: QCISD/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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All results from a given calculation for C3Cl3N3 (1,3,5-Triazine, 2,4,6-trichloro-)

using model chemistry: QCISD/cc-pVTZ

States and conformations

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