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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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Tetrabromomethane; Methane, tetrabromo-; Methane tetrabromide; Carbon bromide; perbromomethane; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/CBr4/c2-1(3,4)5 | HJUGFYREWKUQJT-UHFFFAOYSA-N | BrC(Br)(Br)Br | perbromomethane |
State | Conformation |
---|---|
1A1 | TD |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
120.00 | 15.00 | kJ mol-1 | Gurvich | |
Hfg(0K) ![]() |
150.00 | 15.00 | kJ mol-1 | Gurvich | |
Entropy (298.15K) ![]() |
358.06 | J K-1 mol-1 | Gurvich | ||
Integrated Heat Capacity (0 to 298.15K) ![]() |
20.36 | kJ mol-1 | Gurvich | ||
Heat Capacity (298.15K) ![]() |
90.96 | J K-1 mol-1 | Gurvich |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | A1 | 267 | webbook | sym stretch | |||||
2 | E | 122 | webbook | deg. deform | |||||
3 | T2 | 672 | webbook | deg. stretch | |||||
4 | T2 | 182 | webbook | deg. deform |
A | B | C | reference | comment |
---|---|---|---|---|
0.02124 | 0.02124 | 0.02124 | 1995Kuchitsu(II/23) | from rg |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
4.999602E+08 | amu3Å6 | 2.28930372028262E-111 | gm3 cm6 |
Point Group Td
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rCBr | 1.942 | 0.002 | 1 | 2 | 1995Kuchitsu(II/23) | rg value | ||
aBrCBr | 109.4712 | 2 | 1 | 3 | symmetry |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.0000 | 0.0000 | 0.0000 |
Br2 | 1.1212 | 1.1212 | 1.1212 |
Br3 | -1.1212 | -1.1212 | 1.1212 |
Br4 | -1.1212 | 1.1212 | -1.1212 |
Br5 | 1.1212 | -1.1212 | -1.1212 |
C1 | Br2 | Br3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.9420 | 1.9420 | 1.9420 | 1.9420 | |
Br2 | 1.9420 | 3.1713 | 3.1713 | 3.1713 | |
Br3 | 1.9420 | 3.1713 | 3.1713 | 3.1713 | |
Br4 | 1.9420 | 3.1713 | 3.1713 | 3.1713 | |
Br5 | 1.9420 | 3.1713 | 3.1713 | 3.1713 |
Experimental Bond Angles (degrees) from cartesians
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Br3 | 109.471 | Br2 | C1 | Br4 | 109.471 | |
Br2 | C1 | Br5 | 109.471 | Br3 | C1 | Br4 | 109.471 | |
Br3 | C1 | Br5 | 109.471 | Br4 | C1 | Br5 | 109.471 |
Bond descriptions
Bond Type | Count |
---|---|
C-Br | 4 |
Atom 1 | Atom 2 |
---|---|
C1 | Br2 |
C1 | Br3 |
C1 | Br4 |
C1 | Br5 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A1 |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
10.310 | 0.020 | webbook |
Electron Affinity | unc. | reference |
---|---|---|
2.060 | 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 | Td | True | 0.000 | 0.000 | 0.000 | 0.000 | symmetry | Td | 0 | 0 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 1A1 | Td | True | 0.000 | 0.000 | 0.000 | symmetry | Td | 0 | 0 |
squib | reference | DOI |
---|---|---|
1995Kuchitsu(II/23) | Kuchitsu (ed.), Landolt-Bornstein: Group II: Molecules and Radicals Volume 23: Structure Data for Free Polyatomic Molecules. Springer. Berlin. 1995 | |
Gurvich | Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989 | |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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