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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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Carbon dibromide; Dibromocarbene; Methylene, dibromo-; |
INChI | INChIKey | SMILES | IUPAC name |
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InChI=1S/CBr2/c2-1-3 | WNLFIUJNNYMFIZ-UHFFFAOYSA-N | Br[C]Br |
State | Conformation |
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1A1 | C2V |
Property | Value | Uncertainty | units | Reference | Comment |
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Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | A1 | 598 | webbook | ||||||
2 | A1 | 194 | webbook | ||||||
3 | B2 | 660 | webbook |
A | B | C | reference | comment |
---|---|---|---|---|
1.29640 | 0.04502 | 0.04366 | 2010Als/Wes:135 | 79Br |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
1880084 | amu3Å6 | 8.608853138391E-114 | gm3 cm6 |
Point Group C2v
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 |
Atom | x (Å) | y (Å) | z (Å) |
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Bond descriptions
Bond Type | Count |
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C-Br | 2 |
Atom 1 | Atom 2 |
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C1 | Br2 |
C1 | Br3 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A1 | |
0 | 3 | 3B1 |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
10.110 | 0.090 | webbook |
Electron Affinity | unc. | reference |
---|---|---|
1.780 | 0.100 | webbook |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 1A1 | C2v | True | C2v | 1 | 2 | ||||||
2 | 1 | 3B1 | C2v | True | C2v | 1 | 2 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 1A1 | C2v | True | C2v | 1 | 2 | |||||
2 | 1 | 3B1 | C2v | True | C2v | 1 | 2 |
squib | reference | DOI |
---|---|---|
2010Als/Wes:135 | EH Al-Samra, CM Western "High resolution spectroscopy of the (A)over-tilde(1)B(1)-(X)over-tilde(1)A(1) transition of CBr2" J. Mol. Spect. 260(2) 135-137, 2010 | 10.1016/j.jms.2010.02.001 |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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