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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/CBr2O/c2-1(3)4 | MOIPGXQKZSZOQX-UHFFFAOYSA-N | O=C(Br)Br |
State | Conformation |
---|---|
1A1 | C2V |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-113.50 | 0.50 | kJ mol-1 | webbook | |
Hfg(0K) ![]() |
0.50 | kJ mol-1 | webbook |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | A1 | 1828 | webbook | CO stretch | |||||
2 | A1 | 425 | webbook | CBr2 s-str | |||||
3 | A1 | 181 | webbook | CBr2 sciss | |||||
4 | B1 | 512 | webbook | literature B2 | OOP | ||||
5 | B2 | 757 | webbook | literature B1 | CBr2 a-str | ||||
6 | B2 | 350 | webbook | literature B1 | CBr2 rock |
A | B | C | reference | comment |
---|---|---|---|---|
0.20764 | 0.04216 | 0.03502 | 1977Car/Smi:384-393 | 79Br |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
1.562452E+07 | amu3Å6 | 7.1544225856524E-113 | gm3 cm6 |
Point Group C2v
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rCO | 1.172 | 0.003 | 1 | 2 | 1977Car/Smi:384-393 | r0 | ||
rCBr | 1.917 | 0.001 | 1 | 3 | 1977Car/Smi:384-393 | |||
aBrCBr | 112.28 | 0.13 | 3 | 1 | 4 | 1977Car/Smi:384-393 | ||
aOCBr | 123.86 | 0.13 | 2 | 1 | 3 | 1977Car/Smi:384-393 | by symmetry |
Atom | x (Å) | y (Å) | z (Å) |
---|
Bond descriptions
Bond Type | Count |
---|---|
C=O | 1 |
C-Br | 2 |
Atom 1 | Atom 2 |
---|---|
C1 | O2 |
C1 | Br3 |
C1 | Br4 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A1 |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
10.800 | 11.000 | 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 |
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 |
squib | reference | DOI |
---|---|---|
1977Car/Smi:384-393 | JH Carpenter, JG Smith, I Thompson, DH Wiffen "Some Molecular Properties of Carbonyl Bromide Determined by Microwave Spectroscopy" J. Chem. Soc., Faraday Trans. 2 1977 Volume 73 Issue 3 Pages 384-393 | 10.1039/f29777300384 |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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