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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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1H-indene; benzocyclopentadiene; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2 | YBYIRNPNPLQARY-UHFFFAOYSA-N | C12=C(C=CC2)C=CC=C1 | 1H-indene |
State | Conformation |
---|---|
1A' | CS |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
161.20 | 2.30 | kJ mol-1 | webbook | |
Hfg(0K) ![]() |
2.30 | kJ mol-1 | webbook | ||
Heat Capacity (298.15K) ![]() |
123.14 | 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' | 3151 | 1995Klo:2307 | ||||||
2 | A' | 3132 | |||||||
3 | A' | 3081 | |||||||
4 | A' | 3075 | |||||||
5 | A' | 3064 | |||||||
6 | A' | 3052 | |||||||
7 | A' | 2905 | |||||||
8 | A' | 1615 | |||||||
9 | A' | 1592 | |||||||
10 | A' | 1558 | |||||||
11 | A' | 1469 | |||||||
12 | A' | 1462 | |||||||
13 | A' | 1404 | |||||||
14 | A' | 1364 | |||||||
15 | A' | 1316 | |||||||
16 | A' | 1289 | |||||||
17 | A' | 1228 | |||||||
18 | A' | 1206 | |||||||
19 | A' | 1168 | |||||||
20 | A' | 1154 | |||||||
21 | A' | 1111 | |||||||
22 | A' | 1069 | |||||||
23 | A' | 1020 | |||||||
24 | A' | 947 | |||||||
25 | A' | 862 | |||||||
26 | A' | 834 | |||||||
27 | A' | 731 | |||||||
28 | A' | 592 | |||||||
29 | A' | 534 | |||||||
30 | A' | 380 | |||||||
31 | A" | 2919 | |||||||
32 | A" | 1125 | |||||||
33 | A" | 972 | |||||||
34 | A" | 943 | |||||||
35 | A" | 926 | |||||||
36 | A" | 917 | |||||||
37 | A" | 854 | |||||||
38 | A" | 766 | |||||||
39 | A" | 718 | |||||||
40 | A" | 690 | |||||||
41 | A" | 549 | |||||||
42 | A" | 415 | |||||||
43 | A" | 388 | |||||||
44 | A" | 206 | |||||||
45 | A" | 189 |
A | B | C | reference | comment |
---|---|---|---|---|
0.12592 | 0.05273 | 0.03743 | NISTHydrocarbon |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
1.927321E+07 | amu3Å6 | 8.8251498098064E-113 | gm3 cm6 |
Point Group Cs
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rCC | 1.415 | 0.170 | 1 | 2 | 1976Hellwege(II/7) | mean value of ALL CC bonds |
Atom | x (Å) | y (Å) | z (Å) |
---|
Bond descriptions
Bond Type | Count |
---|---|
C:C | 6 |
C-C | 3 |
C=C | 1 |
H-C | 8 |
Atom 1 | Atom 2 |
---|---|
C1 | C2 |
C1 | C4 |
C1 | H10 |
C2 | C3 |
C2 | H11 |
C3 | C6 |
C3 | H12 |
C4 | C5 |
C4 | H13 |
C5 | C6 |
C5 | C9 |
C6 | C7 |
C7 | C8 |
C7 | H14 |
C8 | C9 |
C8 | H15 |
C9 | H16 |
C9 | H17 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A' |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
8.140 | 0.010 | 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 | True | 0.620 | 1993Cam:4153-4155 | ± 0.02 D μ0 | Cs | 2 | 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 | True | Cs | 2 | 3 |
squib | reference | DOI |
---|---|---|
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. | |
1993Cam:4153-4155 | W Caminati "Low-energy Vibrations of lndene" J. CHEM. SOC. FARADAY TRANS., 1993, 89(23), 4153-4155 | 10.1039/FT9938904153 |
1995Klo:2307 | TD Klots "Vibrational spectra of indene. Part 4. Calibration, assignment, and ideal-gas thermodynamics" Spectrochemica Acta A 51 (1995) 2307-2324 | 10.1016/0584-8539(95)01431-4 |
NISThydrocarbon | NIST Hydrocarbon spectral database (http://www.physics.nist.gov/PhysRefData/MolSpec/Hydro/index.html) | 10.18434/T4PC70 |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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