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	hartrees
Energy at 0K	-1655.393143
Energy at 298.15K	-1655.396181
HF Energy	-1655.393143
Nuclear repulsion energy	645.320006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1415	1280	0.00
2	A₁'	1105	999	0.00
3	A₁'	439	397	0.00
4	A₂'	1199	1084	0.00
5	A₂'	546	494	0.00
6	A₂"	909	822	30.64
7	A₂"	153	139	0.13
8	E'	1743	1576	853.19
8	E'	1743	1576	853.19
9	E'	1454	1315	370.43
9	E'	1454	1315	370.43
10	E'	951	860	160.91
10	E'	951	860	160.91
11	E'	511	462	0.74
11	E'	511	462	0.74
12	E'	225	203	0.15
12	E'	225	203	0.15
13	E"	727	657	0.00
13	E"	727	657	0.00
14	E"	196	177	0.00
14	E"	196	177	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.269
C2	1.099	-0.635
C3	-1.099	-0.635
N4	0.000	-1.352
N5	-1.170	0.676
N6	1.170	0.676
Cl7	0.000	2.980
Cl8	2.581	-1.490
Cl9	-2.581	-1.490

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.1982	2.1982	2.6207	1.3123	1.3123	1.7111	3.7782	3.7782
C2	2.1982		2.1982	1.3123	2.6207	1.3123	3.7782	1.7111	3.7782
C3	2.1982	2.1982		1.3123	1.3123	2.6207	3.7782	3.7782	1.7111
N4	2.6207	1.3123	1.3123		2.3410	2.3410	4.3318	2.5846	2.5846
N5	1.3123	2.6207	1.3123	2.3410		2.3410	2.5846	4.3318	2.5846
N6	1.3123	1.3123	2.6207	2.3410	2.3410		2.5846	2.5846	4.3318
Cl7	1.7111	3.7782	3.7782	4.3318	2.5846	2.5846		5.1619	5.1619
Cl8	3.7782	1.7111	3.7782	2.5846	4.3318	2.5846	5.1619		5.1619
Cl9	3.7782	3.7782	1.7111	2.5846	2.5846	4.3318	5.1619	5.1619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.763	C1	N6	C2	113.763
C2	N4	C3	113.763	N4	C2	N5	63.118
N4	C2	N6	126.237	N4	C2	Cl8	116.882
N4	C3	Cl9	116.882	N5	C1	N6	126.237
N5	C1	Cl7	116.882	N5	C3	Cl9	116.882
N6	C1	Cl7	116.882	N6	C2	Cl8	116.882

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

using model chemistry: HF/6-31+G**

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	-0.114
2	C	-0.114
3	C	-0.114
4	N	-0.137
5	N	-0.137
6	N	-0.137
7	Cl	0.251
8	Cl	0.251
9	Cl	0.251

<r²>	565.461
(<r²>)^1/2	23.779

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

using model chemistry: HF/6-31+G**

States and conformations

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