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	hartrees
Energy at 0K	-1656.758254
Energy at 298.15K	-1656.760873
HF Energy	-1655.466684
Nuclear repulsion energy	636.571287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1319	1265	0.00
2	A₁'	1004	963	0.00
3	A₁'	407	390	0.00
4	A₂'	1153	1106	0.00
5	A₂'	498	478	0.00
6	A₂"	814	781	19.52
7	A₂"	142	136	0.06
8	E'	1590	1525	558.71
8	E'	1590	1525	558.71
9	E'	1335	1281	306.49
9	E'	1335	1281	306.49
10	E'	875	839	144.83
10	E'	875	839	144.83
11	E'	471	452	0.69
11	E'	471	452	0.69
12	E'	209	200	0.05
12	E'	209	200	0.05
13	E"	660	633	0.00
13	E"	660	633	0.00
14	E"	168	162	0.00
14	E"	168	162	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.285
C2	1.113	-0.643
C3	-1.113	-0.643
N4	0.000	-1.385
N5	-1.199	0.692
N6	1.199	0.692
Cl7	0.000	3.014
Cl8	2.610	-1.507
Cl9	-2.610	-1.507

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2262	2.2262	2.6701	1.3378	1.3378	1.7287	3.8224	3.8224
C2	2.2262		2.2262	1.3378	2.6701	1.3378	3.8224	1.7287	3.8224
C3	2.2262	2.2262		1.3378	1.3378	2.6701	3.8224	3.8224	1.7287
N4	2.6701	1.3378	1.3378		2.3985	2.3985	4.3988	2.6131	2.6131
N5	1.3378	2.6701	1.3378	2.3985		2.3985	2.6131	4.3988	2.6131
N6	1.3378	1.3378	2.6701	2.3985	2.3985		2.6131	2.6131	4.3988
Cl7	1.7287	3.8224	3.8224	4.3988	2.6131	2.6131		5.2205	5.2205
Cl8	3.8224	1.7287	3.8224	2.6131	4.3988	2.6131	5.2205		5.2205
Cl9	3.8224	3.8224	1.7287	2.6131	2.6131	4.3988	5.2205	5.2205

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	112.617	C1	N6	C2	112.617
C2	N4	C3	112.617	N4	C2	N5	63.692
N4	C2	N6	127.383	N4	C2	Cl8	116.308
N4	C3	Cl9	116.308	N5	C1	N6	127.383
N5	C1	Cl7	116.308	N5	C3	Cl9	116.308
N6	C1	Cl7	116.308	N6	C2	Cl8	116.308

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

using model chemistry: QCISD/cc-pVDZ

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-pVDZ

States and conformations

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