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	hartrees
Energy at 0K	-1640.339431
Energy at 298.15K	-1640.341168
HF Energy	-1640.339431
Nuclear repulsion energy	617.054658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1348	1193	0.00
2	A₁'	890	788	0.00
3	A₁'	402	356	0.00
4	A₂'	1070	947	0.00
5	A₂'	454	402	0.00
6	A₂"	724	641	15.90
7	A₂"	137	121	2.34
8	E'	1464	1296	294.47
8	E'	1464	1296	294.47
9	E'	1267	1121	293.66
9	E'	1267	1121	293.66
10	E'	860	761	64.15
10	E'	860	761	64.15
11	E'	448	397	0.36
11	E'	448	397	0.36
12	E'	193	171	0.69
12	E'	193	171	0.69
13	E"	581	514	0.00
13	E"	581	514	0.00
14	E"	166	147	0.00
14	E"	166	147	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.313
C2	1.137	-0.656
C3	-1.137	-0.656
N4	0.000	-1.449
N5	-1.255	0.724
N6	1.255	0.724
Cl7	0.000	3.101
Cl8	2.686	-1.551
Cl9	-2.686	-1.551

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2736	2.2736	2.7615	1.3858	1.3858	1.7885	3.9257	3.9257
C2	2.2736		2.2736	1.3858	2.7615	1.3858	3.9257	1.7885	3.9257
C3	2.2736	2.2736		1.3858	1.3858	2.7615	3.9257	3.9257	1.7885
N4	2.7615	1.3858	1.3858		2.5095	2.5095	4.5501	2.6877	2.6877
N5	1.3858	2.7615	1.3858	2.5095		2.5095	2.6877	4.5501	2.6877
N6	1.3858	1.3858	2.7615	2.5095	2.5095		2.6877	2.6877	4.5501
Cl7	1.7885	3.9257	3.9257	4.5501	2.6877	2.6877		5.3714	5.3714
Cl8	3.9257	1.7885	3.9257	2.6877	4.5501	2.6877	5.3714		5.3714
Cl9	3.9257	3.9257	1.7885	2.6877	2.6877	4.5501	5.3714	5.3714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	110.236	C1	N6	C2	110.236
C2	N4	C3	110.236	N4	C2	N5	64.882
N4	C2	N6	129.764	N4	C2	Cl8	115.118
N4	C3	Cl9	115.118	N5	C1	N6	129.764
N5	C1	Cl7	115.118	N5	C3	Cl9	115.118
N6	C1	Cl7	115.118	N6	C2	Cl8	115.118

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

using model chemistry: B3PW91/STO-3G

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	0.200
2	C	0.200
3	C	0.200
4	N	-0.171
5	N	-0.171
6	N	-0.171
7	Cl	-0.028
8	Cl	-0.028
9	Cl	-0.028

<r²>	609.158
(<r²>)^1/2	24.681

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

using model chemistry: B3PW91/STO-3G

States and conformations

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