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Experimental data for C3H3N3 (1,3,5-Triazine)

22 02 02 11 45
Other names
1,3,5-Triazine; Cyanidine; s-Triazine; s-Triazine-(1,3,5); sym-Triazine; Vedita 250;
INChI INChIKey SMILES IUPAC name
InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H JIHQDMXYYFUGFV-UHFFFAOYSA-N N1=CN=CN=C1 1,3,5-Triazine
State Conformation
1A1' D3H
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation 225.87 0.89 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   0.89 kJ mol-1 webbook
Entropy (298.15K) entropy     J K-1 mol-1  
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity     kJ mol-1  
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 A1' 3042   1974sve/kov      
2 A1' 1132   1974sve/kov      
3 A1' 992   1974sve/kov      
4 A2' 1278   1974sve/kov      
5 A2' 1068   1974sve/kov      
6 A2" 925   1974sve/kov      
7 A2" 737   1974sve/kov      
8 E' 3056   1974sve/kov      
9 E' 1555   1974sve/kov      
10 E' 1410   1974sve/kov      
11 E' 1176   1974sve/kov      
12 E' 657   1974sve/kov      
13 E" 830   1974sve/kov      
14 E" 340   1974sve/kov      

vibrational zero-point energy: 13611.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for C3H3N3 (1,3,5-Triazine).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook here.
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.21460 0.21460 0.10730 1966Herzberg

Calculated rotational constants for C3H3N3 (1,3,5-Triazine).
Product of moments of inertia moments of inertia
969461.2amu3Å6   4.43913563264925E-114gm3 cm6
Geometric Data
picture of 1,3,5-Triazine

Point Group D3h


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCN 1.338   1 5 1966Herzberg

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C3H3N3 (1,3,5-Triazine).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C:N 6
H-C 3

Connectivity
Atom 1 Atom 2
C1 N5
C1 N6
C1 H7
C2 N4
C2 N5
C2 H8
C3 N4
C3 N6
C3 H9
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1'

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
9.800   10.510   webbook

Electron Affinity (eV)
Electron Affinity unc. reference
0.450   webbook
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