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Experimental data for CD4 (methane-d4)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/CH4/h1H4/i1D4 VNWKTOKETHGBQD-JQYAHLJZSA-N C
State Conformation
1A1 TD
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 A1 2109   webbook       sym stretch
2 E 1092   webbook       deg. deform
3 T2 2259   webbook       deg. stretch
4 T2 996   webbook       deg. deform

vibrational zero-point energy: 7029.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CD4 (methane-d4).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for CD4 (methane-d4).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of methane-d4

Point Group Td


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for CD4 (methane-d4).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 4

Connectivity
Atom 1 Atom 2
C1 D2
C1 D3
C1 D4
C1 D5
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
12.658 0.015     webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1A1 Td True           Td 0 0
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for CD4 (methane-d4).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1A1 Td True       Td 0 0

Calculated electric quadrupole moments for CD4 (methane-d4).

References
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squib reference DOI
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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