Vibrational Frequencies calculated at LSDA/6-31G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
2333 |
2289 |
37.05 |
|
|
|
2 |
A1 |
971 |
952 |
15.70 |
|
|
|
3 |
E |
2359 |
2315 |
71.45 |
|
|
|
3 |
E |
2359 |
2315 |
71.46 |
|
|
|
4 |
E |
1101 |
1080 |
9.24 |
|
|
|
4 |
E |
1101 |
1080 |
9.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5111.1 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 5015.5 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at LSDA/6-31G**
Point Group is C3v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.000 |
0.000 |
0.133 |
H2 |
0.000 |
1.192 |
-0.665 |
H3 |
1.032 |
-0.596 |
-0.665 |
H4 |
-1.032 |
-0.596 |
-0.665 |
Atom - Atom Distances (Å)
|
P1 |
H2 |
H3 |
H4 |
P1 | | 1.4344 | 1.4344 | 1.4344 |
H2 | 1.4344 | | 2.0646 | 2.0646 | H3 | 1.4344 | 2.0646 | | 2.0646 | H4 | 1.4344 | 2.0646 | 2.0646 | |
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