Vibrational levels (cm-1)
Mode Number |
Symmetry |
Frequency |
Intensity |
Comment |
Description |
Fundamental(cm-1) |
Harmonic(cm-1) |
Reference |
(km mol-1) |
unc. |
Reference |
1 |
Σ |
1385 |
|
1994Che/And:8322 |
|
|
|
|
|
Detailed diatomic data
vibrational zero-point energy: 692.7 cm
-1 (from fundamental vibrations)
Calculated vibrational frequencies for
TiH (Titanium monohydride).
Geometric Data
Point Group C∞v
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 |
rHTi |
1.785 |
|
1 |
2 |
|
|
1996Lau/Lin:6418 |
|
Cartesians
Atom |
x (Å) |
y (Å) |
z (Å) |
Ti1 |
0.0000 |
0.0000 |
0.0000 |
H2 |
0.0000 |
0.0000 |
1.7847 |
Atom - Atom Distances
Distances in Å
|
Ti1 |
H2 |
Ti1 |
|
1.7847 |
H2 |
1.7847 |
|
Calculated geometries
for TiH (Titanium monohydride).
Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Connectivity
Dipole, Quadrupole and Polarizability
Electric dipole moment
State |
Config |
State description |
Conf description |
Exp. min. |
Dipole (Debye) |
Reference |
comment |
Point Group |
Components |
x |
y |
z |
total |
dipole |
quadrupole |
1 |
1 |
4Φ |
C∞v |
True |
|
|
|
|
|
|
C∞v |
1 |
1 |
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
TiH (Titanium monohydride).
Electric quadrupole moment
State |
Config |
State description |
Conf description |
Exp. min. |
Quadrupole (D Å) |
Reference |
comment |
Point Group |
Components |
xx |
yy |
zz |
dipole |
quadrupole |
1 |
1 |
4Φ |
C∞v |
True |
|
|
|
|
|
C∞v |
1 |
1 |
Calculated electric quadrupole moments for
TiH (Titanium monohydride).