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	hartrees
Energy at 0K	-280.290746
Energy at 298.15K	-280.296350
Nuclear repulsion energy	208.382359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3257	3131	0.00
2	A₁'	1136	1092	0.00
3	A₁'	956	919	0.00
4	A₂'	1410	1355	0.00
5	A₂'	1141	1097	0.00
6	A₂"	936	899	3.95
7	A₂"	772	743	34.95
8	E'	3251	3125	15.76
8	E'	3251	3125	15.76
9	E'	1533	1473	74.54
9	E'	1533	1473	74.54
10	E'	1431	1375	81.78
10	E'	1431	1375	81.78
11	E'	1152	1107	0.64
11	E'	1152	1107	0.64
12	E'	675	648	15.44
12	E'	675	648	15.44
13	E"	1017	977	0.00
13	E"	1017	977	0.00
14	E"	366	352	0.00
14	E"	366	352	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.325
C2	1.147	-0.662
C3	-1.147	-0.662
N4	0.000	-1.391
N5	1.205	0.695
N6	-1.205	0.695
H7	0.000	2.409
H8	2.087	-1.205
H9	-2.087	-1.205

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2945	2.2945	2.7156	1.3590	1.3590	1.0846	3.2789	3.2789
C2	2.2945		2.2945	1.3590	1.3590	2.7156	3.2789	1.0846	3.2789
C3	2.2945	2.2945		1.3590	2.7156	1.3590	3.2789	3.2789	1.0846
N4	2.7156	1.3590	1.3590		2.4091	2.4091	3.8002	2.0948	2.0948
N5	1.3590	1.3590	2.7156	2.4091		2.4091	2.0948	2.0948	3.8002
N6	1.3590	2.7156	1.3590	2.4091	2.4091		2.0948	3.8002	2.0948
H7	1.0846	3.2789	3.2789	3.8002	2.0948	2.0948		4.1731	4.1731
H8	3.2789	1.0846	3.2789	2.0948	2.0948	3.8002	4.1731		4.1731
H9	3.2789	3.2789	1.0846	2.0948	3.8002	2.0948	4.1731	4.1731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	115.166	C1	N6	C3	115.166
C2	N4	C3	115.166	N4	C2	N5	124.834
N4	C2	H8	117.583	N4	C3	N6	124.834
N4	C3	H9	117.583	N5	C1	N6	124.834
N5	C1	H7	117.583	N5	C2	H8	117.583
N6	C1	H7	117.583	N6	C3	H9	117.583

All results from a given calculation for C₃H₃N₃ (1,3,5-Triazine)

using model chemistry: B3LYP/SDD

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	-0.242
2	C	-0.242
3	C	-0.242
4	N	-0.018
5	N	-0.018
6	N	-0.018
7	H	0.260
8	H	0.260
9	H	0.260

<r²>	111.880
(<r²>)^1/2	10.577

All results from a given calculation for C3H3N3 (1,3,5-Triazine)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₃H₃N₃ (1,3,5-Triazine)