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	hartrees
Energy at 0K	-280.313661
Energy at 298.15K	-280.319295
Nuclear repulsion energy	212.418026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3184	3065	0.00
2	A₁'	1160	1117	0.00
3	A₁'	1022	984	0.00
4	A₂'	1405	1353	0.00
5	A₂'	1203	1158	0.00
6	A₂"	946	910	0.00
7	A₂"	759	731	35.45
8	E'	3178	3060	32.53
8	E'	3178	3060	32.54
9	E'	1620	1560	142.79
9	E'	1620	1560	142.79
10	E'	1450	1396	67.96
10	E'	1450	1396	67.96
11	E'	1210	1164	1.23
11	E'	1210	1164	1.23
12	E'	693	668	16.82
12	E'	693	668	16.82
13	E"	1039	1000	0.00
13	E"	1039	1000	0.00
14	E"	344	332	0.00
14	E"	344	332	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.289
C2	1.116	-0.644
C3	-1.116	-0.644
N4	0.000	-1.370
N5	1.187	0.685
N6	-1.187	0.685
H7	0.000	2.376
H8	2.058	-1.188
H9	-2.058	-1.188

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2319	2.2319	2.6587	1.3312	1.3312	1.0878	3.2202	3.2202
C2	2.2319		2.2319	1.3312	1.3312	2.6587	3.2202	1.0878	3.2202
C3	2.2319	2.2319		1.3312	2.6587	1.3312	3.2202	3.2202	1.0878
N4	2.6587	1.3312	1.3312		2.3732	2.3732	3.7465	2.0660	2.0660
N5	1.3312	1.3312	2.6587	2.3732		2.3732	2.0660	2.0660	3.7465
N6	1.3312	2.6587	1.3312	2.3732	2.3732		2.0660	3.7465	2.0660
H7	1.0878	3.2202	3.2202	3.7465	2.0660	2.0660		4.1160	4.1160
H8	3.2202	1.0878	3.2202	2.0660	2.0660	3.7465	4.1160		4.1160
H9	3.2202	3.2202	1.0878	2.0660	3.7465	2.0660	4.1160	4.1160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	113.916	C1	N6	C3	113.916
C2	N4	C3	113.916	N4	C2	N5	126.084
N4	C2	H8	116.958	N4	C3	N6	126.084
N4	C3	H9	116.958	N5	C1	N6	126.084
N5	C1	H7	116.958	N5	C2	H8	116.958
N6	C1	H7	116.958	N6	C3	H9	116.958

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

using model chemistry: B3PW91/6-311G*

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
1	C	0.042
2	C	0.042
3	C	0.042
4	N	-0.279
5	N	-0.279
6	N	-0.279
7	H	0.237
8	H	0.237
9	H	0.237

<r²>	107.688
(<r²>)^1/2	10.377

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

using model chemistry: B3PW91/6-311G*

States and conformations

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