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	hartrees
Energy at 0K	-278.788559
Energy at 298.15K	-278.794209
Nuclear repulsion energy	209.516087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3226	3113	0.00
2	A₁'	1178	1137	0.00
3	A₁'	961	927	0.00
4	A₂'	1413	1363	0.00
5	A₂'	1039	1003	0.00
6	A₂"	960	926	1.03
7	A₂"	778	751	38.93
8	E'	3215	3103	22.38
8	E'	3215	3103	22.38
9	E'	1498	1445	40.63
9	E'	1498	1445	40.62
10	E'	1419	1369	110.91
10	E'	1419	1369	110.91
11	E'	1144	1104	0.33
11	E'	1144	1104	0.33
12	E'	693	669	17.84
12	E'	693	669	17.84
13	E"	1044	1007	0.00
13	E"	1044	1007	0.00
14	E"	369	356	0.00
14	E"	369	356	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.317
C2	1.140	-0.658
C3	-1.140	-0.658
N4	0.000	-1.384
N5	1.198	0.692
N6	-1.198	0.692
H7	0.000	2.399
H8	2.077	-1.199
H9	-2.077	-1.199

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2803	2.2803	2.7002	1.3513	1.3513	1.0821	3.2626	3.2626
C2	2.2803		2.2803	1.3513	1.3513	2.7002	3.2626	1.0821	3.2626
C3	2.2803	2.2803		1.3513	2.7002	1.3513	3.2626	3.2626	1.0821
N4	2.7002	1.3513	1.3513		2.3966	2.3966	3.7823	2.0854	2.0854
N5	1.3513	1.3513	2.7002	2.3966		2.3966	2.0854	2.0854	3.7823
N6	1.3513	2.7002	1.3513	2.3966	2.3966		2.0854	3.7823	2.0854
H7	1.0821	3.2626	3.2626	3.7823	2.0854	2.0854		4.1545	4.1545
H8	3.2626	1.0821	3.2626	2.0854	2.0854	3.7823	4.1545		4.1545
H9	3.2626	3.2626	1.0821	2.0854	3.7823	2.0854	4.1545	4.1545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	115.067	C1	N6	C3	115.067
C2	N4	C3	115.067	N4	C2	N5	124.933
N4	C2	H8	117.533	N4	C3	N6	124.933
N4	C3	H9	117.533	N5	C1	N6	124.933
N5	C1	H7	117.533	N5	C2	H8	117.534
N6	C1	H7	117.533	N6	C3	H9	117.534

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

using model chemistry: B3LYP/3-21G

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	ESP
1	C	0.218	0.784
2	C	0.218	0.787
3	C	0.218	0.775
4	N	-0.466	-0.795
5	N	-0.466	-0.797
6	N	-0.466	-0.797
7	H	0.248	0.014
8	H	0.248	0.012
9	H	0.248	0.017

<r²>	110.314
(<r²>)^1/2	10.503

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

using model chemistry: B3LYP/3-21G

States and conformations

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