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	hartrees
Energy at 0K	-280.380671
Energy at 298.15K
Nuclear repulsion energy	211.470463

Atom	x (Å)	y (Å)
C1	0.000	1.297
C2	1.123	-0.649
C3	-1.123	-0.649
N4	0.000	-1.375
N5	1.190	0.687
N6	-1.190	0.687
H7	0.000	2.385
H8	2.065	-1.192
H9	-2.065	-1.192

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2468	2.2468	2.6718	1.3376	1.3376	1.0875	3.2347	3.2347
C2	2.2468		2.2468	1.3376	1.3376	2.6718	3.2347	1.0875	3.2347
C3	2.2468	2.2468		1.3376	2.6718	1.3376	3.2347	3.2347	1.0875
N4	2.6718	1.3376	1.3376		2.3808	2.3808	3.7593	2.0733	2.0733
N5	1.3376	1.3376	2.6718	2.3808		2.3808	2.0733	2.0733	3.7593
N6	1.3376	2.6718	1.3376	2.3808	2.3808		2.0733	3.7593	2.0733
H7	1.0875	3.2347	3.2347	3.7593	2.0733	2.0733		4.1305	4.1305
H8	3.2347	1.0875	3.2347	2.0733	2.0733	3.7593	4.1305		4.1305
H9	3.2347	3.2347	1.0875	2.0733	3.7593	2.0733	4.1305	4.1305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	114.258	C1	N6	C3	114.258
C2	N4	C3	114.258	N4	C2	N5	125.742
N4	C2	H8	117.129	N4	C3	N6	125.742
N4	C3	H9	117.129	N5	C1	N6	125.742
N5	C1	H7	117.129	N5	C2	H8	117.129
N6	C1	H7	117.129	N6	C3	H9	117.129

Number	Element	Mulliken	ESP
1	C	0.046	0.872
2	C	0.046	0.873
3	C	0.046	0.875
4	N	-0.193	-0.878
5	N	-0.193	-0.877
6	N	-0.193	-0.877
7	H	0.147	0.004
8	H	0.147	0.004
9	H	0.147	0.003

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

using model chemistry: B3LYP/6-31+G**

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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<r²>	109.047
(<r²>)^1/2	10.443

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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