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	hartrees
Energy at 0K	-280.271824
Energy at 298.15K	-280.277338
HF Energy	-280.271824
Nuclear repulsion energy	211.119467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3118	3073	0.00
2	A₁'	1153	1136	0.00
3	A₁'	978	964	0.00
4	A₂'	1379	1359	0.00
5	A₂'	1140	1124	0.00
6	A₂"	903	890	0.00
7	A₂"	740	729	28.32
8	E'	3112	3067	29.92
8	E'	3112	3067	29.87
9	E'	1535	1513	111.62
9	E'	1535	1513	111.61
10	E'	1406	1386	79.25
10	E'	1406	1386	79.22
11	E'	1164	1147	1.00
11	E'	1164	1147	0.99
12	E'	683	673	13.58
12	E'	683	673	13.57
13	E"	983	969	0.00
13	E"	983	969	0.00
14	E"	320	315	0.00
14	E"	320	315	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.298
C2	1.124	-0.649
C3	-1.124	-0.649
N4	0.000	-1.378
N5	1.194	0.689
N6	-1.194	0.689
H7	0.000	2.387
H8	2.067	-1.194
H9	-2.067	-1.194

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2476	2.2476	2.6761	1.3399	1.3399	1.0894	3.2372	3.2372
C2	2.2476		2.2476	1.3399	1.3399	2.6761	3.2372	1.0894	3.2372
C3	2.2476	2.2476		1.3399	2.6761	1.3399	3.2372	3.2372	1.0894
N4	2.6761	1.3399	1.3399		2.3876	2.3876	3.7656	2.0755	2.0755
N5	1.3399	1.3399	2.6761	2.3876		2.3876	2.0755	2.0755	3.7656
N6	1.3399	2.6761	1.3399	2.3876	2.3876		2.0755	3.7656	2.0755
H7	1.0894	3.2372	3.2372	3.7656	2.0755	2.0755		4.1345	4.1345
H8	3.2372	1.0894	3.2372	2.0755	2.0755	3.7656	4.1345		4.1345
H9	3.2372	3.2372	1.0894	2.0755	3.7656	2.0755	4.1345	4.1345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	114.010	C1	N6	C3	114.010
C2	N4	C3	114.010	N4	C2	N5	125.990
N4	C2	H8	117.005	N4	C3	N6	125.990
N4	C3	H9	117.005	N5	C1	N6	125.990
N5	C1	H7	117.005	N5	C2	H8	117.005
N6	C1	H7	117.005	N6	C3	H9	117.005

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

using model chemistry: B97D3/TZVP

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	-0.056
2	C	-0.056
3	C	-0.056
4	N	-0.061
5	N	-0.061
6	N	-0.061
7	H	0.117
8	H	0.117
9	H	0.117

<r²>	109.056
(<r²>)^1/2	10.443

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

using model chemistry: B97D3/TZVP

States and conformations

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