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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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Halon 2001; Hydrobromic ether; Bromure d'ethyle; Monobromoethane; Bromoethane; Ethane, bromo-; Bromic ether; 1-Bromoethane; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/C2H5Br/c1-2-3/h2H2,1H3 | RDHPKYGYEGBMSE-UHFFFAOYSA-N | CCBr | Bromoethane |
State | Conformation |
---|---|
1A' | CS |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-63.60 | 2.10 | kJ mol-1 | 1979Kud/Kud:519 | |
Hfg(0K) ![]() |
2.10 | kJ mol-1 | 1979Kud/Kud:519 | ||
Entropy (298.15K) ![]() |
J K-1 mol-1 | ||||
Integrated Heat Capacity (0 to 298.15K) ![]() |
kJ mol-1 |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | A' | 2988 | webbook | ||||||
2 | A' | 2937 | webbook | ||||||
3 | A' | 2880 | webbook | ||||||
4 | A' | 1451 | webbook | ||||||
5 | A' | 1451 | webbook | ||||||
6 | A' | 1386 | webbook | ||||||
7 | A' | 1252 | webbook | ||||||
8 | A' | 1061 | webbook | ||||||
9 | A' | 964 | webbook | ||||||
10 | A' | 583 | webbook | ||||||
11 | A' | 290 | webbook | ||||||
12 | A" | 3018 | webbook | ||||||
13 | A" | 2988 | webbook | ||||||
14 | A" | 1451 | webbook | ||||||
15 | A" | 1248 | webbook | ||||||
16 | A" | 964 | webbook | ||||||
17 | A" | 770 | webbook | ||||||
18 | A" | 247 | webbook |
A | B | C | reference | comment |
---|
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
amu3Å6 | 0 | gm3 cm6 |
Point Group Cs
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rCH | 1.093 | 1 | 6 | 1979Kud/Kud:519 | ||||
rCH | 1.087 | 2 | 4 | 1979Kud/Kud:519 | ||||
rCBr | 1.950 | 2 | 3 | 1979Kud/Kud:519 | ||||
rCC | 1.518 | 1 | 2 | 1979Kud/Kud:519 | ||||
aHCH | 108.9 | 6 | 1 | 7 | 1979Kud/Kud:519 | |||
aHCH | 109.9 | 4 | 2 | 5 | 1979Kud/Kud:519 | |||
aCCBr | 111 | 1 | 2 | 3 | 1979Kud/Kud:519 | |||
aHCC | 112.2 | 1 | 2 | 4 | 1979Kud/Kud:519 | |||
aHCBr | 105.4 | 3 | 2 | 4 | 1979Kud/Kud:519 | |||
aHCC | 110 | 2 | 1 | 6 | 1979Kud/Kud:519 | by symmetry |
Atom | x (Å) | y (Å) | z (Å) |
---|
Bond descriptions
Bond Type | Count |
---|---|
C-C | 1 |
C-Br | 1 |
H-C | 5 |
Atom 1 | Atom 2 |
---|---|
C1 | C2 |
C1 | H6 |
C1 | H7 |
C1 | H8 |
C2 | Br3 |
C2 | H4 |
C2 | H5 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A' |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
10.290 | 0.010 | webbook |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 1A' | Cs | True | 2.030 | NSRDS-NBS10 | DT | Cs | 2 | 3 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 1A' | Cs | True | Cs | 2 | 3 |
alpha | unc. | Reference |
---|---|---|
7.280 | HCP_Polar |
squib | reference | DOI |
---|---|---|
1979Kud/Kud:519 | SA Kudchadker, AP Kudchadker "Ideal Gas Thermodynamic Properties of Selected Bromoethanes and Iodoethane" J. Phys. Chem. Ref. Data 8(2) 519, 1979 | 10.1063/1.555601 |
HCP_Polar | TM Miller, Handbook of Chemistry and Physics Online (http://hbcponline.com/faces/documents/10_04/10_04_0001.xhtml) | |
NSRDS-NBS10 | R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967 | 10.6028/NBS.NSRDS.10 |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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