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Experimental data for C2H2N4 (sym-tetrazine)

22 02 02 11 45
Other names
1,2,4,5-Tetrazine; s-Tetrazine;
INChI INChIKey SMILES IUPAC name
InChI=1S/C2H2N4/c1-3-5-2-6-4-1/h1-2H HTJMXYRLEDBSLT-UHFFFAOYSA-N 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 Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
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 (from fundamental vibrations)
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
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