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	hartrees
Energy at 0K	-278.695843
Energy at 298.15K	-278.701786
HF Energy	-278.695843
Nuclear repulsion energy	214.558250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3406	3061	0.00
2	A₁'	1252	1125	0.00
3	A₁'	1116	1003	0.00
4	A₂'	1524	1370	0.00
5	A₂'	1178	1058	0.00
6	A₂"	1076	967	4.61
7	A₂"	801	719	51.59
8	E'	3401	3056	36.97
8	E'	3401	3056	36.97
9	E'	1810	1627	237.21
9	E'	1810	1627	237.21
10	E'	1580	1419	106.43
10	E'	1580	1419	106.43
11	E'	1311	1178	0.93
11	E'	1311	1178	0.93
12	E'	752	675	20.94
12	E'	752	675	20.94
13	E"	1176	1056	0.00
13	E"	1176	1056	0.00
14	E"	419	377	0.00
14	E"	419	377	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.279
C2	1.108	-0.640
C3	-1.108	-0.640
N4	0.000	-1.354
N5	1.172	0.677
N6	-1.172	0.677
H7	0.000	2.354
H8	2.038	-1.177
H9	-2.038	-1.177

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2155	2.2155	2.6328	1.3180	1.3180	1.0747	3.1918	3.1918
C2	2.2155		2.2155	1.3180	1.3180	2.6328	3.1918	1.0747	3.1918
C3	2.2155	2.2155		1.3180	2.6328	1.3180	3.1918	3.1918	1.0747
N4	2.6328	1.3180	1.3180		2.3446	2.3446	3.7075	2.0461	2.0461
N5	1.3180	1.3180	2.6328	2.3446		2.3446	2.0461	2.0461	3.7075
N6	1.3180	2.6328	1.3180	2.3446	2.3446		2.0461	3.7075	2.0461
H7	1.0747	3.1918	3.1918	3.7075	2.0461	2.0461		4.0770	4.0770
H8	3.1918	1.0747	3.1918	2.0461	2.0461	3.7075	4.0770		4.0770
H9	3.1918	3.1918	1.0747	2.0461	3.7075	2.0461	4.0770	4.0770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	114.385	C1	N6	C3	114.385
C2	N4	C3	114.385	N4	C2	N5	125.615
N4	C2	H8	117.193	N4	C3	N6	125.615
N4	C3	H9	117.193	N5	C1	N6	125.615
N5	C1	H7	117.193	N5	C2	H8	117.193
N6	C1	H7	117.193	N6	C3	H9	117.193

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

using model chemistry: HF/6-31G*

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	0.277
2	C	0.277
3	C	0.277
4	N	-0.508
5	N	-0.508
6	N	-0.508
7	H	0.230
8	H	0.230
9	H	0.230

	x	y	z
x	7.234	0.000	-0.002
y	0.000	7.234	0.000
z	-0.002	0.000	2.868

<r²>	106.176
(<r²>)^1/2	10.304

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

using model chemistry: HF/6-31G*

States and conformations

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