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	hartrees
Energy at 0K	-1659.393951
Energy at 298.15K	-1659.396592
HF Energy	-1659.393951
Nuclear repulsion energy	644.216803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1304	1248	0.00
2	A₁'	1000	957	0.00
3	A₁'	410	392	0.00
4	A₂'	1242	1189	0.00
5	A₂'	498	477	0.00
6	A₂"	828	793	15.45
7	A₂"	143	137	0.05
8	E'	1581	1513	630.54
8	E'	1581	1513	630.45
9	E'	1322	1265	352.26
9	E'	1322	1265	352.37
10	E'	870	833	198.63
10	E'	870	833	198.63
11	E'	468	448	1.79
11	E'	468	448	1.79
12	E'	210	201	0.17
12	E'	210	201	0.17
13	E"	673	644	0.00
13	E"	673	644	0.00
14	E"	165	158	0.00
14	E"	165	158	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.271
C2	1.101	-0.635
C3	-1.101	-0.635
N4	0.000	-1.362
N5	-1.179	0.681
N6	1.179	0.681
Cl7	0.000	2.981
Cl8	2.582	-1.491
Cl9	-2.582	-1.491

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2012	2.2012	2.6326	1.3187	1.3187	1.7106	3.7806	3.7806
C2	2.2012		2.2012	1.3187	2.6326	1.3187	3.7806	1.7106	3.7806
C3	2.2012	2.2012		1.3187	1.3187	2.6326	3.7806	3.7806	1.7106
N4	2.6326	1.3187	1.3187		2.3587	2.3587	4.3432	2.5852	2.5852
N5	1.3187	2.6326	1.3187	2.3587		2.3587	2.5852	4.3432	2.5852
N6	1.3187	1.3187	2.6326	2.3587	2.3587		2.5852	2.5852	4.3432
Cl7	1.7106	3.7806	3.7806	4.3432	2.5852	2.5852		5.1640	5.1640
Cl8	3.7806	1.7106	3.7806	2.5852	4.3432	2.5852	5.1640		5.1640
Cl9	3.7806	3.7806	1.7106	2.5852	2.5852	4.3432	5.1640	5.1640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.153	C1	N6	C2	113.153
C2	N4	C3	113.153	N4	C2	N5	63.423
N4	C2	N6	126.847	N4	C2	Cl8	116.577
N4	C3	Cl9	116.577	N5	C1	N6	126.847
N5	C1	Cl7	116.577	N5	C3	Cl9	116.577
N6	C1	Cl7	116.577	N6	C2	Cl8	116.577

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

using model chemistry: B1B95/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	0.182
2	C	0.182
3	C	0.182
4	N	-0.158
5	N	-0.158
6	N	-0.158
7	Cl	-0.024
8	Cl	-0.024
9	Cl	-0.024

<r²>	564.901
(<r²>)^1/2	23.768

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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