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	hartrees
Energy at 0K	-48.336207
Energy at 298.15K	-48.341780
Nuclear repulsion energy	104.940865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3251	3148	0.00
2	A₁'	1119	1084	0.00
3	A₁'	944	915	0.00
4	A₂'	1388	1344	0.00
5	A₂'	1116	1080	0.00
6	A₂"	940	911	7.25
7	A₂"	760	736	37.00
8	E'	3242	3140	22.65
8	E'	3242	3140	22.64
9	E'	1511	1463	67.91
9	E'	1511	1463	67.92
10	E'	1406	1361	92.46
10	E'	1406	1361	92.45
11	E'	1136	1100	0.12
11	E'	1136	1100	0.12
12	E'	668	647	15.81
12	E'	668	647	15.81
13	E"	1031	998	0.00
13	E"	1031	998	0.00
14	E"	360	348	0.00
14	E"	360	348	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.332
C2	1.153	-0.666
C3	-1.153	-0.666
N4	0.000	-1.405
N5	1.217	0.703
N6	-1.217	0.703
H7	0.000	2.422
H8	2.097	-1.211
H9	-2.097	-1.211

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.3067	2.3067	2.7370	1.3700	1.3700	1.0898	3.2959	3.2959
C2	2.3067		2.3067	1.3700	1.3700	2.7370	3.2959	1.0898	3.2959
C3	2.3067	2.3067		1.3700	2.7370	1.3700	3.2959	3.2959	1.0898
N4	2.7370	1.3700	1.3700		2.4339	2.4339	3.8268	2.1062	2.1062
N5	1.3700	1.3700	2.7370	2.4339		2.4339	2.1062	2.1062	3.8268
N6	1.3700	2.7370	1.3700	2.4339	2.4339		2.1062	3.8268	2.1062
H7	1.0898	3.2959	3.2959	3.8268	2.1062	2.1062		4.1944	4.1944
H8	3.2959	1.0898	3.2959	2.1062	2.1062	3.8268	4.1944		4.1944
H9	3.2959	3.2959	1.0898	2.1062	3.8268	2.1062	4.1944	4.1944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	114.680	C1	N6	C3	114.680
C2	N4	C3	114.680	N4	C2	N5	125.320
N4	C2	H8	117.340	N4	C3	N6	125.320
N4	C3	H9	117.340	N5	C1	N6	125.320
N5	C1	H7	117.340	N5	C2	H8	117.340
N6	C1	H7	117.340	N6	C3	H9	117.340

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

using model chemistry: B3LYP/CEP-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	-0.499
2	C	-0.499
3	C	-0.499
4	N	0.220
5	N	0.220
6	N	0.220
7	H	0.279
8	H	0.279
9	H	0.279

<r²>	90.807
(<r²>)^1/2	9.529

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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