Vibrational levels (cm-1)
Mode Number |
Symmetry |
Frequency |
Intensity |
Comment |
Description |
Fundamental(cm-1) |
Harmonic(cm-1) |
Reference |
(km mol-1) |
unc. |
Reference |
1 |
A' |
3501 |
|
webbook |
|
|
|
in Argon matrix |
|
2 |
A' |
2703 |
|
|
|
|
|
|
|
3 |
A' |
1466 |
|
|
|
|
|
|
|
4 |
A' |
1297 |
|
|
|
|
|
|
|
5 |
A' |
1183 |
|
|
|
|
|
|
|
6 |
A" |
1049 |
|
|
|
|
|
|
|
vibrational zero-point energy: 5599.1 cm
-1 (from fundamental vibrations)
Calculated vibrational frequencies for
HOCH (hydroxycarbene).
Geometric Data
Point Group Cs
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 - Atom Distances
Distances in Å
Calculated geometries
for HOCH (hydroxycarbene).
Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type |
Count |
C-O |
1 |
H-C |
1 |
H-O |
1 |
Connectivity
Atom 1 |
Atom 2 |
C1 |
O2 |
C1 |
H3 |
O2 |
H4 |
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 |
1A' |
CS trans |
True |
|
|
|
|
|
|
Cs |
2 |
3 |
1 |
2 |
1A' |
CS cis |
False |
|
|
|
|
|
|
Cs |
2 |
3 |
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
HOCH (hydroxycarbene).
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 |
1A' |
CS trans |
True |
|
|
|
|
|
Cs |
2 |
3 |
1 |
2 |
1A' |
CS cis |
False |
|
|
|
|
|
Cs |
2 |
3 |
Calculated electric quadrupole moments for
HOCH (hydroxycarbene).