![]() |
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 |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/C2H4/c1-2/h1-2H2/q+1 | RHAJFDHSLMUKSD-UHFFFAOYSA-N | [CH2][CH2+] |
State | Conformation |
---|---|
2B3u | D2H |
Property | Value | Uncertainty | units | Reference | Comment |
---|
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
2 | Ag | 1488 | webbook | ||||||
3 | Ag | 1259 | webbook | ||||||
4 | Au | 84 | webbook | ||||||
7 | B3u | 901 | webbook | ||||||
8 | B2g | 1103 | webbook | ||||||
10 | B2u | 813 | webbook | ||||||
11 | B1u | 2979 | webbook | ||||||
12 | B1u | 1412 | webbook |
A | B | C | reference | comment |
---|
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
amu3Å6 | 0 | gm3 cm6 |
Point Group D2
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 |
---|---|
C=C | 1 |
H-C | 4 |
Atom 1 | Atom 2 |
---|---|
C1 | C2 |
C1 | H3 |
C1 | H4 |
C2 | H5 |
C2 | H6 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 2B3u | |
15660 | 1 | webbook |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 2B3u | D2h | False | D2h | 0 | 2 | ||||||
1 | 2 | 2B3 | D2 | True | D2 | 0 | 2 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 2B3u | D2h | False | D2h | 0 | 2 | |||||
1 | 2 | 2B3 | D2 | True | D2 | 0 | 2 |
squib | reference | DOI |
---|---|---|
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
Got a better number? Please email us at
[email protected]
Browse | |
---|---|
Previous | Next |