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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Experimental > One molecule all properties |
Other names |
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1,2,4,5-Tetrazine; s-Tetrazine; |
INChI | INChIKey | SMILES | IUPAC name |
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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 |
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1Ag | D2H |
Property | Value | Uncertainty | units | Reference | Comment |
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Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
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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 |
A | B | C | reference | comment |
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Product of moments of inertia ![]() | ||||
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amu3Å6 | 0 | gm3 cm6 |
Point Group D2h
Description | Value | unc. | Connectivity | Reference | Comment | |||
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Atom 1 | Atom 2 | Atom 3 | Atom 4 |