| |
Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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/CSe/c1-2 | SPWXVDBGIFDREP-UHFFFAOYSA-N | [C]=[Se] |
| State | Conformation |
|---|---|
| 1Σ | C*V |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|
| Mode Number | Symmetry | Frequency (cm-1) | Frequency Reference | Intensity (km mol-1) | Int. unc. | Intensity Reference | Comment |
|---|---|---|---|---|---|---|---|
| 1 | Σ | 1035 | webbook | omega e |
| A | B | C | reference | comment |
|---|---|---|---|---|
| 0.57500 | webbook |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 29.31762 | amu Å2 | 4.868381E-39 | gm cm2 | |
Point Group C∞v
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| rCSe | 1.676 | 0.000 | 1 | 2 | NISTdiatomic | re | ||
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.0000 | 0.0000 | 0.0000 |
| Se2 | 0.0000 | 0.0000 | 1.6762 |
| C1 | Se2 | |
|---|---|---|
| C1 | 1.6762 | |
| Se2 | 1.6762 |
Bond descriptions
| Bond Type | Count |
|---|---|
| C-Se | 1 |
| Atom 1 | Atom 2 |
|---|---|
| C1 | Se2 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1Σ |
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
|---|---|---|---|---|
| 10.800 | 0.500 | webbook |
| squib | reference | DOI |
|---|---|---|
| NISTdiatomic | NIST Diatomic Spectral Database (www.physics.nist.gov/PhysRefData/MolSpec/Diatomic/index.html) | |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) |
Got a better number? Please email us at
cccbdb@nist.gov
| Browse | |
|---|---|
| Previous | Next |