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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 |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/ClH.Ti/h1H;/q;+1/p-1 | PDBOLQCPEKXSBW-UHFFFAOYSA-M | [Ti]Cl |
State | Conformation |
---|---|
4Σ | C*V |
Property | Value | Uncertainty | units | Reference | Comment |
---|
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
2 | Σ | 404 | 1997Ram/Ber:113 |
ωe | ωexe | ωeye | Be | αe | ZPE | reference |
---|---|---|---|---|---|---|
0.1625506 | 8.041823E-04 | 2001Mae/Hir:250 |
A | B | C | reference | comment |
---|---|---|---|---|
0.16148 | 1997Ram/Ber:113 | B0 |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
104.3946 | amu Å2 | 1.73354E-38 | gm cm2 |