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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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Dimethylmethane; Freon 290; Liquefied petroleum gas; Lpg; n-Propane; Propane; Propyl hydride; R 290; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 | ATUOYWHBWRKTHZ-UHFFFAOYSA-N | CCC | Propane |
State | Conformation |
---|---|
1A1 | C2V |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-104.70 | 0.50 | kJ mol-1 | TRC | |
Hfg(0K) ![]() |
-82.40 | 0.50 | kJ mol-1 | TRC | |
Entropy (298.15K) ![]() |
270.31 | J K-1 mol-1 | TRC | ||
Integrated Heat Capacity (0 to 298.15K) ![]() |
14.74 | kJ mol-1 | TRC | ||
Heat Capacity (298.15K) ![]() |
73.60 | 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 | A1 | 2977 | Shim | CH3 d-stretch | |||||
2 | A1 | 2962 | Shim | CH3 s-stretch | |||||
3 | A1 | 2887 | Shim | CH3 s-stretch | |||||
4 | A1 | 1476 | Shim | CH3 d-deform | |||||
5 | A1 | 1462 | Shim | CH2 sciss | |||||
6 | A1 | 1392 | Shim | CH3 s-deform | |||||
7 | A1 | 1158 | Shim | CH3 rock | |||||
8 | A1 | 869 | Shim | CC stretch | |||||
9 | A1 | 369 | Shim | CCC bend | |||||
10 | A2 | 2967 | Shim | CH3 d-stretch | |||||
11 | A2 | 1451 | Shim | CH3 d-deform | |||||
12 | A2 | 1278 | Shim | CH2 twist | |||||
13 | A2 | 940 | Shim | CH3 rock | |||||
14 | A2 | 216 | Shim | torsion | |||||
15 | B1 | 2973 | Shim | B1 & B2 switched | CH3 d-stretch | ||||
16 | B1 | 2968 | Shim | B1 & B2 switched | CH2 a-stretch | ||||
17 | B1 | 1472 | Shim | B1 & B2 switched | CH3 d-deform | ||||
18 | B1 | 1192 | Shim | B1 & B2 switched | CH3 rock | ||||
19 | B1 | 748 | Shim | B1 & B2 switched | CH2 rock | ||||
20 | B1 | 268 | Shim | B1 & B2 switched | torsion | ||||
21 | B2 | 2968 | Shim | B1 & B2 switched | CH3 d-stretch | ||||
22 | B2 | 2887 | Shim | B1 & B2 switched | CH3 s-stretch | ||||
23 | B2 | 1464 | Shim | B1 & B2 switched | CH3 d-deform | ||||
24 | B2 | 1378 | Shim | B1 & B2 switched | CH3 s-deform | ||||
25 | B2 | 1338 | Shim | B1 & B2 switched | CH2 wag | ||||
26 | B2 | 1054 | Shim | B1 & B2 switched | CC stretch | ||||
27 | B2 | 922 | Shim | B1 & B2 switched | CH3 rock |
A | B | C | reference | comment |
---|---|---|---|---|
0.97425 | 0.28173 | 0.24881 | 1960Lide:1514 |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
70149.45 | amu3Å6 | 3.21212345901469E-115 | gm3 cm6 |
Point Group C2v
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rCC | 1.526 | 1 | 2 | 1976Hellwege(II/7) | ||||
rCH | 1.096 | 1 | 4 | 1976Hellwege(II/7) | center C | |||
rCH | 1.089 | 2 | 6 | 1976Hellwege(II/7) | ||||
rCH | 1.094 | 2 | 8 | 1976Hellwege(II/7) | ||||
aCCC | 112.4 | 2 | 1 | 3 | 1976Hellwege(II/7) | |||
aHCH | 106.1 | 4 | 1 | 5 | 1976Hellwege(II/7) | center C | ||
aHCH | 107.3 | 6 | 2 | 8 | 1976Hellwege(II/7) | |||
aHCH | 108.1 | 8 | 2 | 9 | 1976Hellwege(II/7) | |||
aHCC | 111.8 | 1 | 2 | 6 | 1976Hellwege(II/7) | to the end | ||
aHCC | 110.6 | 1 | 2 | 8 | 1976Hellwege(II/7) | to the end | ||
aHCC | 109.54 | 2 | 1 | 4 | 1976Hellwege(II/7) | by symmetry |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.0000 | 0.5863 | -0.0000 |
C2 | -1.2681 | -0.2626 | 0.0000 |
C3 | 1.2681 | -0.2626 | -0.0000 |
H4 | 0.0000 | 1.2449 | 0.8760 |
H5 | -0.0003 | 1.2453 | -0.8758 |
H6 | -2.1576 | 0.3742 | 0.0000 |
H7 | 2.1576 | 0.3743 | -0.0000 |
H8 | -1.3271 | -0.9014 | 0.8800 |
H9 | -1.3271 | -0.9014 | -0.8800 |
H10 | 1.3271 | -0.9014 | -0.8800 |
H11 | 1.3272 | -0.9014 | 0.8800 |
C1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5260 | 1.5260 | 1.0960 | 1.0960 | 2.1680 | 2.1680 | 2.1792 | 2.1792 | 2.1792 | 2.1792 | |
C2 | 1.5260 | 2.5362 | 2.1560 | 2.1560 | 1.0940 | 3.4844 | 1.0890 | 1.0890 | 2.8138 | 2.8138 | |
C3 | 1.5260 | 2.5362 | 2.1560 | 2.1563 | 3.4844 | 1.0940 | 2.8138 | 2.8138 | 1.0890 | 1.0890 | |
H4 | 1.0960 | 2.1560 | 2.1560 | 1.7518 | 2.4861 | 2.4861 | 2.5235 | 3.0743 | 3.0743 | 2.5235 | |
H5 | 1.0960 | 2.1560 | 2.1563 | 1.7518 | 2.4859 | 2.4864 | 3.0743 | 2.5237 | 2.5240 | 3.0746 | |
H6 | 2.1680 | 1.0940 | 3.4844 | 2.4861 | 2.4859 | 4.3152 | 1.7582 | 1.7582 | 3.8138 | 3.8138 | |
H7 | 2.1680 | 3.4844 | 1.0940 | 2.4861 | 2.4864 | 4.3152 | 3.8138 | 3.8138 | 1.7582 | 1.7582 | |
H8 | 2.1792 | 1.0890 | 2.8138 | 2.5235 | 3.0743 | 1.7582 | 3.8138 | 1.7600 | 3.1847 | 2.6543 | |
H9 | 2.1792 | 1.0890 | 2.8138 | 3.0743 | 2.5237 | 1.7582 | 3.8138 | 1.7600 | 2.6543 | 3.1847 | |
H10 | 2.1792 | 2.8138 | 1.0890 | 3.0743 | 2.5240 | 3.8138 | 1.7582 | 3.1847 | 2.6543 | 1.7600 | |
H11 | 2.1792 | 2.8138 | 1.0890 | 2.5235 | 3.0746 | 3.8138 | 1.7582 | 2.6543 | 3.1847 | 1.7600 |
Experimental Bond Angles (degrees) from cartesians
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 110.600 | C1 | C2 | H8 | 111.800 | |
C1 | C2 | H9 | 111.800 | C1 | C3 | H7 | 110.600 | |
C1 | C3 | H10 | 111.800 | C1 | C3 | H11 | 111.800 | |
C2 | C1 | C3 | 112.400 | C2 | C1 | H4 | 109.530 | |
C2 | C1 | H5 | 109.530 | C3 | C1 | H4 | 109.530 | |
C3 | C1 | H5 | 109.554 | H4 | C1 | H5 | 106.100 | |
H6 | C2 | H8 | 107.300 | H6 | C2 | H9 | 107.300 | |
H7 | C3 | H10 | 107.300 | H7 | C3 | H11 | 107.300 | |
H8 | C2 | H9 | 107.816 | H10 | C3 | H11 | 107.817 |
Bond descriptions
Bond Type | Count |
---|---|
H-C | 8 |
C-C | 2 |
Atom 1 | Atom 2 |
---|---|
C1 | C2 |
C1 | C3 |
C1 | H4 |
C1 | H5 |
C2 | H6 |
C2 | H8 |
C2 | H9 |
C3 | H7 |
C3 | H10 |
C3 | H11 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A1 |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
10.940 | 0.050 | 11.510 | 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 | 0.084 | 0.084 | NSRDS-NBS10 | μb = 0.0841± 0.001 MW | 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 |
alpha | unc. | Reference |
---|---|---|
5.921 | 1997Oln/Can:59 |
squib | reference | DOI |
---|---|---|
1960Lide:1514 | DR Lide "MICROWAVE SPECTRUM, STRUCTURE, AND DIPOLE MOMENT OF PROPANE" J. Chem. Phys. 33(5) 1514-1518, 1960 | 10.1063/1.1731434 |
1976Hellwege(II/7) | Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976. | |
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 |
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 |
Shim | Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu | 10.6028/NBS.NSRDS.39 |
TRC | Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994 | |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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