Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Other names |
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Cyclopropene; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/C3H4/c1-2-3-1/h1-2H,3H2 | OOXWYYGXTJLWHA-UHFFFAOYSA-N | C1=CC1 | Cyclopropene |
State | Conformation |
---|---|
1A1 | C2v |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) | 277.00 | 3.00 | kJ mol-1 | TRC | |
Hfg(0K) | 285.80 | 3.00 | kJ mol-1 | TRC | |
Entropy (298.15K) | 243.60 | J K-1 mol-1 | TRC | ||
Integrated Heat Capacity (0 to 298.15K) | kJ mol-1 | ||||
Heat Capacity (298.15K) | 52.90 | 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 | 3158 | 1987Cra/Pra:1764 | ||||||
2 | A1 | 2909 | 1987Cra/Pra:1764 | ||||||
3 | A1 | 1653 | 1987Cra/Pra:1764 | ||||||
4 | A1 | 1483 | 1987Cra/Pra:1764 | ||||||
5 | A1 | 1110 | 1987Cra/Pra:1764 | ||||||
6 | A1 | 905 | 1987Cra/Pra:1764 | ||||||
7 | A2 | 996 | 1987Cra/Pra:1764 | ||||||
8 | A2 | 820 | 1987Cra/Pra:1764 | ||||||
9 | B1 | 2995 | 1987Cra/Pra:1764 | ||||||
10 | B1 | 1088 | 1987Cra/Pra:1764 | ||||||
11 | B1 | 569 | 1987Cra/Pra:1764 | ||||||
12 | B2 | 3124 | 1987Cra/Pra:1764 | ||||||
13 | B2 | 1043 | 1987Cra/Pra:1764 | ||||||
14 | B2 | 1011 | 1987Cra/Pra:1764 | ||||||
15 | B2 | 769 | 1987Cra/Pra:1764 |
A | B | C | reference | comment |
---|---|---|---|---|
1.00273 | 0.72803 | 0.46018 | 1975Sti/Lau:1890 |
Product of moments of inertia | ||||
---|---|---|---|---|
14260.32 | amu3Å6 | 6.52976253085781E-116 | gm3 cm6 |
Point Group C2v
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rCC | 1.509 | 1 | 2 | 1975Sti/Lau:1890 | ||||
rCC | 1.296 | 2 | 3 | 1975Sti/Lau:1890 | ||||
rCH | 1.072 | 2 | 4 | 1975Sti/Lau:1890 | ethylenic | |||
rCH | 1.088 | 1 | 6 | 1975Sti/Lau:1890 | methylenic | |||
aCCC | 50.84 | 2 | 1 | 3 | 1975Sti/Lau:1890 | |||
aHCC | 149.85 | 2 | 3 | 5 | 1975Sti/Lau:1890 | |||
aHCH | 114.57 | 6 | 1 | 7 | 1975Sti/Lau:1890 | |||
aCCC | 64.58 | 1 | 2 | 3 | 1975Sti/Lau:1890 | by symmetry | ||
aHCC | 145.57 | 1 | 3 | 5 | 1975Sti/Lau:1890 | by symmetry | ||
aHCC | 119.22 | 2 | 1 | 6 | 1975Sti/Lau:1890 | by symmetry |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.0000 | 0.0000 | 0.8628 |
C2 | 0.0000 | 0.6476 | -0.5001 |
C3 | 0.0000 | -0.6476 | -0.5001 |
H4 | 0.0000 | 1.5745 | -1.0386 |
H5 | 0.0000 | -1.5745 | -1.0386 |
H6 | 0.9154 | 0.0000 | 1.4509 |
H7 | -0.9154 | 0.0000 | 1.4509 |
C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5090 | 1.5090 | 2.4688 | 2.4688 | 1.0880 | 1.0880 | |
C2 | 1.5090 | 1.2952 | 1.0720 | 2.2865 | 2.2503 | 2.2503 | |
C3 | 1.5090 | 1.2952 | 2.2865 | 1.0720 | 2.2503 | 2.2503 | |
H4 | 2.4688 | 1.0720 | 2.2865 | 3.1491 | 3.0846 | 3.0846 | |
H5 | 2.4688 | 2.2865 | 1.0720 | 3.1491 | 3.0846 | 3.0846 | |
H6 | 1.0880 | 2.2503 | 2.2503 | 3.0846 | 3.0846 | 1.8308 | |
H7 | 1.0880 | 2.2503 | 2.2503 | 3.0846 | 3.0846 | 1.8308 |
Experimental Bond Angles (degrees) from cartesians
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 64.585 | C1 | C2 | H4 | 145.570 | |
C1 | C3 | C2 | 64.585 | C1 | C3 | H5 | 145.570 | |
C2 | C1 | C3 | 50.830 | C2 | C1 | H6 | 119.219 | |
C2 | C1 | H7 | 119.219 | C2 | C3 | H5 | 149.845 | |
C3 | C1 | H6 | 119.219 | C3 | C1 | H7 | 119.219 | |
C3 | C2 | H4 | 149.845 | H6 | C1 | H7 | 114.570 |
Bond descriptions
Bond Type | Count |
---|---|
C-C | 2 |
C=C | 1 |
H-C | 4 |
Atom 1 | Atom 2 |
---|---|
C1 | C2 |
C1 | C3 |
C1 | H6 |
C1 | H7 |
C2 | C3 |
C2 | H4 |
C3 | H5 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A1 |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
9.670 | 0.010 | 9.860 | webbook |
Proton Affinity | unc. | Product | reference | comment |
---|---|---|---|---|
818.5 | C3H5+ | 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 | 0.454 | 1959Kas/Mye:512-516 | MW +-0.01 | 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 | -2.000 | 2.400 | -0.400 | 1971Fly/Ben:225 | Qxx=-0.4+-0.4, Qyy=2.4+-0.3, Qzz=-2.0+-0.6 | C2v | 1 | 2 |
squib | reference | DOI |
---|---|---|
1959Kas/Mye:512-516 | PH Kasai, RJ Myers, DF Eggers, KB Wiberg "Microwave Spectrum, Structure, and Dipole Moment of Cyclopropene" J. Chem. Phys. 30, 512 (1959) | 10.1063/1.1729978 |
1971Fly/Ben:225 | WH Flygare, RC Benson "The molecular Zeeman effect in diamagnetic molecules and the determination of molecular magnetic moments (g values), magnetic susceptibilities, and molecular quadrupole moments" Mol. Phys. 1971, 20 (2), 225-250 | 10.1080/00268977100100221 |
1975Sti/Lau:1890 | Stigliani, Laurie, Li, Microwave spectrum and structure of cyclopropene, J. of Chem. Phys, Vol. 62, #5, pgs. 1890-1892 | 10.1063/1.430674 |
1987Cra/Pra:1764 | NC Craig, J Pranata, An Empirical Potential function for cyclopropene and Vibrational spectra of cycloproene-1,3-d2, J. Phys. Chem. 91(7), 1764, 1987 | 10.1021/j100291a018 |
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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