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	hartrees
Energy at 0K	-278.467616
Energy at 298.15K	-278.473067
Nuclear repulsion energy	207.809890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3139	3110	0.00
2	A₁'	1143	1133	0.00
3	A₁'	918	910	0.00
4	A₂'	1368	1356	0.00
5	A₂'	1032	1022	0.00
6	A₂"	916	908	3.01
7	A₂"	756	749	37.78
8	E'	3128	3100	23.50
8	E'	3128	3100	23.50
9	E'	1438	1425	24.99
9	E'	1438	1425	25.00
10	E'	1368	1356	108.68
10	E'	1368	1356	108.68
11	E'	1105	1095	0.50
11	E'	1105	1095	0.50
12	E'	665	659	15.87
12	E'	665	659	15.87
13	E"	1002	993	0.00
13	E"	1002	993	0.00
14	E"	321	318	0.00
14	E"	321	318	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.321
C2	1.144	-0.661
C3	-1.144	-0.661
N4	0.000	-1.400
N5	1.213	0.700
N6	-1.213	0.700
H7	0.000	2.414
H8	2.090	-1.207
H9	-2.090	-1.207

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2887	2.2887	2.7218	1.3626	1.3626	1.0924	3.2805	3.2805
C2	2.2887		2.2887	1.3626	1.3626	2.7218	3.2805	1.0924	3.2805
C3	2.2887	2.2887		1.3626	2.7218	1.3626	3.2805	3.2805	1.0924
N4	2.7218	1.3626	1.3626		2.4256	2.4256	3.8142	2.0993	2.0993
N5	1.3626	1.3626	2.7218	2.4256		2.4256	2.0993	2.0993	3.8142
N6	1.3626	2.7218	1.3626	2.4256	2.4256		2.0993	3.8142	2.0993
H7	1.0924	3.2805	3.2805	3.8142	2.0993	2.0993		4.1808	4.1808
H8	3.2805	1.0924	3.2805	2.0993	2.0993	3.8142	4.1808		4.1808
H9	3.2805	3.2805	1.0924	2.0993	3.8142	2.0993	4.1808	4.1808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	114.244	C1	N6	C3	114.244
C2	N4	C3	114.244	N4	C2	N5	125.756
N4	C2	H8	117.122	N4	C3	N6	125.756
N4	C3	H9	117.122	N5	C1	N6	125.756
N5	C1	H7	117.122	N5	C2	H8	117.122
N6	C1	H7	117.122	N6	C3	H9	117.122

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

using model chemistry: PBEPBE/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
1	C	0.172
2	C	0.172
3	C	0.172
4	N	-0.429
5	N	-0.429
6	N	-0.429
7	H	0.257
8	H	0.257
9	H	0.257

<r²>	111.724
(<r²>)^1/2	10.570

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

using model chemistry: PBEPBE/3-21G

States and conformations

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