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II.A.1. (XV.A.)

Listing of experimental data for C2H2N4 (sym-tetrazine)

Other names
1,2,4,5-Tetrazine; s-Tetrazine;
INChI SMILES IUPAC name
InChI=1S/C2H2N4/c1-3-5-2-6-4-1/h1-2H C1=NN=CN=N1 1,2,4,5-Tetrazine
State Conformation
1Ag D2H
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 Ag 3010 1988Inn/Ros:492      
2 Ag 1415 1988Inn/Ros:492      
3 Ag 1009 1988Inn/Ros:492      
4 Ag 736 1988Inn/Ros:492      
5 Au 335 1988Inn/Ros:492      
6 B1u 3086 1988Inn/Ros:492      
7 B1u 1204 1988Inn/Ros:492      
8 B1u 1093 1988Inn/Ros:492      
9 B2g 994 1988Inn/Ros:492      
10 B2g 801 1988Inn/Ros:492      
11 B2u 1448 1988Inn/Ros:492      
12 B2u 1104 1988Inn/Ros:492      
13 B2u 883 1988Inn/Ros:492      
14 B3g 1525 1988Inn/Ros:492      
15 B3g 1290 1988Inn/Ros:492      
16 B3g 640 1988Inn/Ros:492      
17 B3u 929 1988Inn/Ros:492      
18 B3u 254 1988Inn/Ros:492      

vibrational zero-point energy: 10878.0 cm-1
Calculated vibrational frequencies for C2H2N4 (sym-tetrazine).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for C2H2N4 (sym-tetrazine).

Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6

Geometric Data
picture of sym-tetrazine

Point Group D2h

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

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C2H2N4 (sym-tetrazine).

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
N:N 2
C:N 4
H-C 2

Connectivity
Atom 1 Atom 2
C1 C2
C1 N3
C1 H7
C2 N5
C2 N6
C2 H8
N3 N6
N4 N5

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description

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

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
For a molecule with D2h symmetry there is no dipole.
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for C2H2N4 (sym-tetrazine).

References
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squib reference DOI
1988Inn/Ros:492 KK Innes, IG Ross, WR Moomaw "Electronic States of Azabenzenes and Azanaphthalenes: A Revised and Extended Critical Review" J. Mol. Spect. 132, 492-544 (1988) 10.1016/0022-2852(88)90343-8
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

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