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	hartrees
Energy at 0K	-278.751695
Energy at 298.15K	-278.757647
Nuclear repulsion energy	214.774849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3379	3056	0.00
2	A₁'	1249	1130	0.00
3	A₁'	1115	1009	0.00
4	A₂'	1519	1374	0.00
5	A₂'	1151	1041	0.00
6	A₂"	1074	971	2.50
7	A₂"	799	722	50.25
8	E'	3374	3051	41.15
8	E'	3374	3051	41.15
9	E'	1800	1628	247.69
9	E'	1800	1628	247.69
10	E'	1570	1420	110.51
10	E'	1570	1420	110.51
11	E'	1303	1179	1.58
11	E'	1303	1179	1.58
12	E'	753	681	19.01
12	E'	753	681	19.01
13	E"	1171	1059	0.00
13	E"	1171	1059	0.00
14	E"	417	377	0.00
14	E"	417	377	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.277
C2	1.106	-0.639
C3	-1.106	-0.639
N4	0.000	-1.353
N5	1.171	0.676
N6	-1.171	0.676
H7	0.000	2.352
H8	2.037	-1.176
H9	-2.037	-1.176

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2124	2.2124	2.6298	1.3165	1.3165	1.0750	3.1890	3.1890
C2	2.2124		2.2124	1.3165	1.3165	2.6298	3.1890	1.0750	3.1890
C3	2.2124	2.2124		1.3165	2.6298	1.3165	3.1890	3.1890	1.0750
N4	2.6298	1.3165	1.3165		2.3426	2.3426	3.7049	2.0448	2.0448
N5	1.3165	1.3165	2.6298	2.3426		2.3426	2.0448	2.0448	3.7049
N6	1.3165	2.6298	1.3165	2.3426	2.3426		2.0448	3.7049	2.0448
H7	1.0750	3.1890	3.1890	3.7049	2.0448	2.0448		4.0744	4.0744
H8	3.1890	1.0750	3.1890	2.0448	2.0448	3.7049	4.0744		4.0744
H9	3.1890	3.1890	1.0750	2.0448	3.7049	2.0448	4.0744	4.0744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	114.329	C1	N6	C3	114.329
C2	N4	C3	114.329	N4	C2	N5	125.671
N4	C2	H8	117.165	N4	C3	N6	125.671
N4	C3	H9	117.165	N5	C1	N6	125.671
N5	C1	H7	117.165	N5	C2	H8	117.165
N6	C1	H7	117.165	N6	C3	H9	117.165

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

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	C	0.139	0.981	0.912
2	C	0.139	0.979	0.915
3	C	0.139	0.979	0.909
4	N	-0.386	-0.960	-0.930
5	N	-0.386	-0.959	-0.930
6	N	-0.386	-0.959	-0.930
7	H	0.246	-0.021	0.018
8	H	0.246	-0.019	0.017
9	H	0.246	-0.019	0.019

<r²>	106.057
(<r²>)^1/2	10.298

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

using model chemistry: HF/6-311G*

States and conformations

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