Vibrational Frequencies calculated at TPSSh/aug-cc-pV(T+d)Z
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 |
2407 |
2407 |
31.79 |
|
|
|
2 |
A1 |
1020 |
1020 |
20.88 |
|
|
|
3 |
E |
2412 |
2412 |
56.54 |
|
|
|
3 |
E |
2412 |
2412 |
56.54 |
|
|
|
4 |
E |
1147 |
1147 |
12.46 |
|
|
|
4 |
E |
1147 |
1147 |
12.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5272.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5272.9 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 TPSSh/aug-cc-pV(T+d)Z
Point Group is C3v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.000 |
0.000 |
0.128 |
H2 |
0.000 |
1.191 |
-0.640 |
H3 |
1.031 |
-0.595 |
-0.640 |
H4 |
-1.031 |
-0.595 |
-0.640 |
Atom - Atom Distances (Å)
|
P1 |
H2 |
H3 |
H4 |
P1 | | 1.4166 | 1.4166 | 1.4166 |
H2 | 1.4166 | | 2.0622 | 2.0622 | H3 | 1.4166 | 2.0622 | | 2.0622 | H4 | 1.4166 | 2.0622 | 2.0622 | |
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