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	hartrees
Energy at 0K	-280.296403
Energy at 298.15K	-280.302061
Nuclear repulsion energy	212.371479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3216	3060	0.00
2	A₁'	1167	1110	0.00
3	A₁'	1030	980	0.00
4	A₂'	1412	1344	0.00
5	A₂'	1237	1177	0.00
6	A₂"	956	910	0.23
7	A₂"	763	726	33.19
8	E'	3210	3055	26.89
8	E'	3210	3055	26.89
9	E'	1647	1567	141.37
9	E'	1647	1567	141.37
10	E'	1464	1393	63.29
10	E'	1464	1393	63.29
11	E'	1223	1163	0.66
11	E'	1223	1163	0.66
12	E'	695	661	18.05
12	E'	695	661	18.05
13	E"	1050	999	0.00
13	E"	1050	999	0.00
14	E"	350	333	0.00
14	E"	350	333	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.289
C2	1.116	-0.644
C3	-1.116	-0.644
N4	0.000	-1.371
N5	1.187	0.685
N6	-1.187	0.685
H7	0.000	2.376
H8	2.058	-1.188
H9	-2.058	-1.188

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2323	2.2323	2.6595	1.3316	1.3316	1.0872	3.2201	3.2201
C2	2.2323		2.2323	1.3316	1.3316	2.6595	3.2201	1.0872	3.2201
C3	2.2323	2.2323		1.3316	2.6595	1.3316	3.2201	3.2201	1.0872
N4	2.6595	1.3316	1.3316		2.3740	2.3740	3.7466	2.0658	2.0658
N5	1.3316	1.3316	2.6595	2.3740		2.3740	2.0658	2.0658	3.7466
N6	1.3316	2.6595	1.3316	2.3740	2.3740		2.0658	3.7466	2.0658
H7	1.0872	3.2201	3.2201	3.7466	2.0658	2.0658		4.1154	4.1154
H8	3.2201	1.0872	3.2201	2.0658	2.0658	3.7466	4.1154		4.1154
H9	3.2201	3.2201	1.0872	2.0658	3.7466	2.0658	4.1154	4.1154

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	113.901	C1	N6	C3	113.901
C2	N4	C3	113.901	N4	C2	N5	126.099
N4	C2	H8	116.950	N4	C3	N6	126.099
N4	C3	H9	116.950	N5	C1	N6	126.099
N5	C1	H7	116.950	N5	C2	H8	116.951
N6	C1	H7	116.950	N6	C3	H9	116.951

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

using model chemistry: mPW1PW91/6-31G**

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	0.233
2	C	0.233
3	C	0.233
4	N	-0.397
5	N	-0.397
6	N	-0.397
7	H	0.165
8	H	0.165
9	H	0.165

<r²>	107.544
(<r²>)^1/2	10.370

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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