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	hartrees
Energy at 0K	-1654.410852
Energy at 298.15K	-1654.413361
HF Energy	-1654.410852
Nuclear repulsion energy	644.796880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1285	1271	0.00
2	A₁'	973	963	0.00
3	A₁'	404	399	0.00
4	A₂'	1294	1280	0.00
5	A₂'	494	488	0.00
6	A₂"	806	797	12.34
7	A₂"	137	136	0.00
8	E'	1544	1527	631.92
8	E'	1544	1527	631.91
9	E'	1298	1284	316.74
9	E'	1298	1284	316.76
10	E'	857	848	203.38
10	E'	857	848	203.37
11	E'	460	455	2.03
11	E'	460	455	2.03
12	E'	206	204	0.20
12	E'	206	204	0.20
13	E"	658	651	0.00
13	E"	658	651	0.00
14	E"	149	147	0.00
14	E"	149	147	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.274
C2	1.103	-0.637
C3	-1.103	-0.637
N4	0.000	-1.361
N5	-1.178	0.680
N6	1.178	0.680
Cl7	0.000	2.978
Cl8	2.579	-1.489
Cl9	-2.579	-1.489

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2064	2.2064	2.6345	1.3194	1.3194	1.7042	3.7796	3.7796
C2	2.2064		2.2064	1.3194	2.6345	1.3194	3.7796	1.7042	3.7796
C3	2.2064	2.2064		1.3194	1.3194	2.6345	3.7796	3.7796	1.7042
N4	2.6345	1.3194	1.3194		2.3566	2.3566	4.3387	2.5823	2.5823
N5	1.3194	2.6345	1.3194	2.3566		2.3566	2.5823	4.3387	2.5823
N6	1.3194	1.3194	2.6345	2.3566	2.3566		2.5823	2.5823	4.3387
Cl7	1.7042	3.7796	3.7796	4.3387	2.5823	2.5823		5.1582	5.1582
Cl8	3.7796	1.7042	3.7796	2.5823	4.3387	2.5823	5.1582		5.1582
Cl9	3.7796	3.7796	1.7042	2.5823	2.5823	4.3387	5.1582	5.1582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.475	C1	N6	C2	113.475
C2	N4	C3	113.475	N4	C2	N5	63.263
N4	C2	N6	126.525	N4	C2	Cl8	116.737
N4	C3	Cl9	116.737	N5	C1	N6	126.525
N5	C1	Cl7	116.737	N5	C3	Cl9	116.737
N6	C1	Cl7	116.737	N6	C2	Cl8	116.737

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

using model chemistry: LSDA/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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Number	Element	Mulliken
1	C	0.117
2	C	0.117
3	C	0.117
4	N	-0.125
5	N	-0.125
6	N	-0.125
7	Cl	0.008
8	Cl	0.008
9	Cl	0.008

<r²>	564.032
(<r²>)^1/2	23.749

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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