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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/F2Ge/c1-3-2 | GGJOARIBACGTDV-UHFFFAOYSA-N | F[Ge]F |
State | Conformation |
---|---|
1A1 | C2V |
Property | Value | Uncertainty | units | Reference | Comment |
---|
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | A1 | 692 | webbook | nu1 and nu3 switched in original (1968Has/Hau:4492) | |||||
2 | A1 | 263 | 1968Has/Hau:4492 | ||||||
3 | B2 | 663 | 2006Ant/Bor:4900 | nu1 and nu3 switched in original (1968Has/Hau:4492) |
A | B | C | reference | comment |
---|---|---|---|---|
0.51790 | 0.26181 | 0.17341 | NISTtriatomic | 72Ge |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
203744.4 | amu3Å6 | 9.32939931375375E-115 | gm3 cm6 |
Point Group C2v
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rGeCl | 1.732 | 0.001 | 1 | 2 | 1971Tak/Cur:464-475 | |||
aFGeF | 97.17 | 2 | 1 | 3 | 1971Tak/Cur:464-475 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Ge1 | 0.0000 | 0.0000 | 0.4125 |
F2 | 0.0000 | 1.2989 | -0.7333 |
F3 | 0.0000 | -1.2989 | -0.7333 |
Ge1 | F2 | F3 | |
---|---|---|---|
Ge1 | 1.7321 | 1.7321 | |
F2 | 1.7321 | 2.5979 | |
F3 | 1.7321 | 2.5979 |
Experimental Bond Angles (degrees) from cartesians
atom1 | atom2 | atom3 | angle |
---|---|---|---|
F2 | Ge1 | F3 | 97.167 |
Bond descriptions
Bond Type | Count |
---|---|
F-Ge | 2 |
Atom 1 | Atom 2 |
---|---|
Ge1 | F2 |
Ge1 | F3 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A1 |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
12.900 | 0.300 | 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 | 0.000 | 0.000 | 2.610 | 2.610 | NISTtriatomic | MW μ0 ± 0.02 | 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 |
---|---|---|
1968Has/Hau:4492 | JW Hastie, R Hauge, JL Margrave " Infrared Vibrational Properties of GeF2" J. Phys. Chem., 1968, 72 (13), pp 4492–4496 | 10.1021/j100859a020 |
1971Tak/Cur:464-475 | H Takeo, RF Curl Jr, PW Wilson "Microwave Spectrum of GeF2" J. Mol. Spect. 38, 464-475 (1971) | 10.1016/0022-2852(71)90072-5 |
2006Ant/Bor:4900 | P Antoniotti, S Borocci, N Bronzolino, M Giordani, F Grandinetti "Cationic Germanium Fluorides: A Theoretical Investigation on the Structure, Stability, and Thermochemistry of GeFn/GeFn+ (n=1-3)" J. Phys. Chem. A 2006, 110, 4900-4905 | 10.1021/jp057064m |
NISTtriatomic | NIST Triatomic Spectral Database (http://www.physics.nist.gov/PhysRefData/MolSpec/Triatomic/index.html) | 10.18434/T4DW2S |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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