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	hartrees
Energy at 0K	-1659.038184
Energy at 298.15K	-1659.040467
HF Energy	-1659.038184
Nuclear repulsion energy	631.085924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1226	1216	0.00
2	A₁'	936	928	0.00
3	A₁'	377	374	0.00
4	A₂'	1181	1172	0.00
5	A₂'	487	483	0.00
6	A₂"	768	762	14.72
7	A₂"	132	131	0.14
8	E'	1456	1445	565.60
8	E'	1456	1445	565.61
9	E'	1224	1214	307.69
9	E'	1224	1214	307.69
10	E'	815	808	201.84
10	E'	815	808	201.83
11	E'	440	436	8.01
11	E'	440	436	8.01
12	E'	201	200	0.10
12	E'	201	200	0.10
13	E"	626	621	0.00
13	E"	626	621	0.00
14	E"	154	153	0.00
14	E"	154	153	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.291
C2	1.118	-0.646
C3	-1.118	-0.646
N4	0.000	-1.390
N5	-1.204	0.695
N6	1.204	0.695
Cl7	0.000	3.045
Cl8	2.637	-1.522
Cl9	-2.637	-1.522

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2362	2.2362	2.6810	1.3433	1.3433	1.7534	3.8557	3.8557
C2	2.2362		2.2362	1.3433	2.6810	1.3433	3.8557	1.7534	3.8557
C3	2.2362	2.2362		1.3433	1.3433	2.6810	3.8557	3.8557	1.7534
N4	2.6810	1.3433	1.3433		2.4075	2.4075	4.4345	2.6399	2.6399
N5	1.3433	2.6810	1.3433	2.4075		2.4075	2.6399	4.4345	2.6399
N6	1.3433	1.3433	2.6810	2.4075	2.4075		2.6399	2.6399	4.4345
Cl7	1.7534	3.8557	3.8557	4.4345	2.6399	2.6399		5.2732	5.2732
Cl8	3.8557	1.7534	3.8557	2.6399	4.4345	2.6399	5.2732		5.2732
Cl9	3.8557	3.8557	1.7534	2.6399	2.6399	4.4345	5.2732	5.2732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	112.687	C1	N6	C2	112.687
C2	N4	C3	112.687	N4	C2	N5	63.657
N4	C2	N6	127.313	N4	C2	Cl8	116.343
N4	C3	Cl9	116.343	N5	C1	N6	127.313
N5	C1	Cl7	116.343	N5	C3	Cl9	116.343
N6	C1	Cl7	116.343	N6	C2	Cl8	116.343

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	0.220
2	C	0.220
3	C	0.220
4	N	-0.306
5	N	-0.306
6	N	-0.306
7	Cl	0.086
8	Cl	0.086
9	Cl	0.086

<r²>	587.215
(<r²>)^1/2	24.233

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

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

States and conformations

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