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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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Nitrogen pentoxide; nitric anhydride; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/N2O5/c3-1(4)7-2(5)6 | ZWWCURLKEXEFQT-UHFFFAOYSA-N | O=N(ON(=O)=O)=O | nitric anhydride |
State | Conformation |
---|---|
1A' | CS |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
11.30 | kJ mol-1 | webbook | ||
Hfg(0K) ![]() |
kJ mol-1 | webbook | |||
Entropy (298.15K) ![]() |
346.55 | J K-1 mol-1 | webbook |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | A | 1720 | webbook | ||||||
2 | A | 1338 | |||||||
3 | A | 863 | |||||||
9 | B | 1720 | |||||||
10 | B | 1246 | |||||||
11 | B | 743 | |||||||
12 | B | 614 | |||||||
13 | B | 557 | |||||||
14 | B | 353 | |||||||
15 | B | 50 |
A | B | C | reference | comment |
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Product of moments of inertia ![]() | ||||
---|---|---|---|---|
amu3Å6 | 0 | gm3 cm6 |
Point Group C2
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 |
Atom | x (Å) | y (Å) | z (Å) |
---|
Bond descriptions
Bond Type | Count |
---|---|
N-O | 2 |
N=O | 4 |
Atom 1 | Atom 2 |
---|---|
O1 | N2 |
O1 | N3 |
N2 | O4 |
N2 | O6 |
N3 | O5 |
N3 | O7 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A' |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
11.400 | 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 | False | Cs | 2 | 3 | ||||||
1 | 2 | 1A | C2 | True | C2 | 1 | 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 | False | Cs | 2 | 3 | |||||
1 | 2 | 1A | C2 | True | C2 | 1 | 3 |
squib | reference | DOI |
---|---|---|
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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