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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 |
|---|
| Anhydride carbonique; Carbon dioxide; Carbon oxide (CO2); Carbonic acid, gas; Carbonic anhydride; Carbonice; Dry ice; Kohlendioxyd; Kohlensaure; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/CO2/c2-1-3 | CURLTUGMZLYLDI-UHFFFAOYSA-N | O=C=O | Carbon dioxide |
| State | Conformation |
|---|---|
| 1Σg | D*H |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-393.51 | 0.13 | kJ mol-1 | CODATA | |
Hfg(0K) ![]() |
-393.14 | 0.13 | kJ mol-1 | CODATA | |
Entropy (298.15K) ![]() |
213.79 | 0.01 | J K-1 mol-1 | CODATA | |
Integrated Heat Capacity (0 to 298.15K) ![]() |
9.36 | 0.00 | kJ mol-1 | CODATA | |
Heat Capacity (298.15K) ![]() |
37.13 | 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 | Σg | 1333 | 1351 | 1945Herzberg | unperturbed value | CO2 s-stretch | |||
| 2 | Σu | 2349 | 2396 | 1945Herzberg | 665.0 | 1969Dav/Orv:163 | CO2 a-stretch | ||
| 3 | Πu | 667 | 672 | 1945Herzberg | 54.2 | 1982vibint | bend | ||
| A | B | C | reference | comment |
|---|---|---|---|---|
| 0.39021 | 1966Herzberg |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 43.20143 | amu Å2 | 7.173879E-39 | gm cm2 | |
Point Group D∞h
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| rCO | 1.162 | 1 | 2 | 1966Herzberg | ||||
| aOCO | 180 | 2 | 1 | 3 | 1966Herzberg | |||
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.0000 | 0.0000 | 0.0000 |
| O2 | 0.0000 | 0.0000 | 1.1621 |
| O3 | 0.0000 | 0.0000 | -1.1621 |
| C1 | O2 | O3 | |
|---|---|---|---|
| C1 | 1.1621 | 1.1621 | |
| O2 | 1.1621 | 2.3242 | |
| O3 | 1.1621 | 2.3242 |
Experimental Bond Angles (degrees) from cartesians
| atom1 | atom2 | atom3 | angle |
|---|---|---|---|
| O2 | C1 | O3 | 180.000 |
Bond descriptions
| Bond Type | Count |
|---|---|
| C=O | 2 |
| Atom 1 | Atom 2 |
|---|---|
| C1 | O2 |
| C1 | O3 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1Σg | |
| 46000 | 1 | 1966Herzberg |
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
|---|---|---|---|---|
| 13.777 | 0.001 | 13.777 | webbook |
| Electron Affinity | unc. | reference |
|---|---|---|
| -0.600 | webbook |
| Proton Affinity | unc. | Product | reference | comment |
|---|---|---|---|---|
| 540.5 | HOCO+ | webbook |
| State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | total | dipole | quadrupole | ||||||||
| 1 | 1 | 1Σg | D∞h | True | 0.000 | NSRDS-NBS10 | D∞h | 0 | 1 | ||||
| State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| xx | yy | zz | dipole | quadrupole | ||||||||
| 1 | 1 | 1Σg | D∞h | True | 2.139 | 2.139 | -4.278 | 1998Gra/Imr:49 | -14.27± 0.61 E-40 C m2 | D∞h | 0 | 1 |
| alpha | unc. | Reference |
|---|---|---|
| 2.507 | 1997Oln/Can:59 |
| squib | reference | DOI |
|---|---|---|
| 1945Herzberg | G Herzberg" Molecular Spectra and Molecular Structure II. Infrared and Raman Spectra of polyatomic molecules" 1945 Van Nostrand. | |
| 1966Herzberg | Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966 | |
| 1969Dav/Orv:163 | PR Davies, WJ Orville-Thomas "Infrared Band Intensities and Bond polaritites Part1. Bond Moment constants in CO2, OCS, CS2, CSe2, and SCSe" J. Mol. Struct. 4 (1969) 163 | 10.1016/0022-2860(69)80052-9 |
| 1982vibint | "Vibrational Intensities in Infrared and Raman Spectroscopy" WB Person, G Zerbi, ed. Elsevier, Amsterdam, 1982 | |
| 1997Oln/Can:59 | TN Olney, NM Cann, G Cooper, CE Brion, Absolute scale determination for photoabsorption spectra and the calculation of molecular properties using dipole sum-rules, Chem. Phys. 223 (1997) 59-98 | 10.1016/S0301-0104(97)00145-6 |
| 1998Gra/Imr:49 | C Graham, DA Imrie, RE Raab "Measurement of the electric quadrupole moments of CO2, CO, N2, Cl2 and BF3" Mol. Phys. 93(1), 1998, 49-56 | 10.1080/002689798169429 |
| CODATA | Cox, J.D.; Wagman, D.D.; Medvedev, V.A.CODATA Key Values for Thermodynamics. Hemisphere, New York, 1989 | 10.1002/bbpc.19900940121 |
| Gurvich | Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989 | |
| 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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