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	hartrees
Energy at 0K	-280.322110
Energy at 298.15K	-280.327612
Nuclear repulsion energy	209.399396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3093	3088	0.00
2	A₁'	1114	1112	0.00
3	A₁'	963	961	0.00
4	A₂'	1352	1349	0.00
5	A₂'	1142	1140	0.00
6	A₂"	905	904	0.13
7	A₂"	737	736	29.77
8	E'	3089	3083	22.14
8	E'	3089	3083	22.13
9	E'	1510	1508	111.65
9	E'	1510	1508	111.65
10	E'	1382	1379	62.28
10	E'	1382	1379	62.28
11	E'	1145	1143	0.94
11	E'	1145	1143	0.94
12	E'	668	666	14.14
12	E'	668	666	14.14
13	E"	999	997	0.00
13	E"	999	997	0.00
14	E"	323	323	0.00
14	E"	323	323	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.308
C2	1.133	-0.654
C3	-1.133	-0.654
N4	0.000	-1.390
N5	1.204	0.695
N6	-1.204	0.695
H7	0.000	2.407
H8	2.085	-1.204
H9	-2.085	-1.204

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2660	2.2660	2.6980	1.3508	1.3508	1.0990	3.2644	3.2644
C2	2.2660		2.2660	1.3508	1.3508	2.6980	3.2644	1.0990	3.2644
C3	2.2660	2.2660		1.3508	2.6980	1.3508	3.2644	3.2644	1.0990
N4	2.6980	1.3508	1.3508		2.4071	2.4071	3.7970	2.0931	2.0931
N5	1.3508	1.3508	2.6980	2.4071		2.4071	2.0931	2.0931	3.7970
N6	1.3508	2.6980	1.3508	2.4071	2.4071		2.0931	3.7970	2.0931
H7	1.0990	3.2644	3.2644	3.7970	2.0931	2.0931		4.1696	4.1696
H8	3.2644	1.0990	3.2644	2.0931	2.0931	3.7970	4.1696		4.1696
H9	3.2644	3.2644	1.0990	2.0931	3.7970	2.0931	4.1696	4.1696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	114.013	C1	N6	C3	114.013
C2	N4	C3	114.013	N4	C2	N5	125.987
N4	C2	H8	117.007	N4	C3	N6	125.987
N4	C3	H9	117.007	N5	C1	N6	125.987
N5	C1	H7	117.007	N5	C2	H8	117.007
N6	C1	H7	117.007	N6	C3	H9	117.007

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

using model chemistry: BLYP/aug-cc-pVDZ

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	0.501
2	C	0.501
3	C	0.501
4	N	-0.083
5	N	-0.083
6	N	-0.083
7	H	-0.418
8	H	-0.418
9	H	-0.418

<r²>	110.863
(<r²>)^1/2	10.529

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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