Vibrational Frequencies calculated at MP3=FULL/3-21G
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 |
3420 |
3420 |
23.06 |
|
|
|
2 |
A1 |
1523 |
1523 |
3711.98 |
|
|
|
3 |
A1 |
1409 |
1409 |
364.22 |
|
|
|
4 |
A1 |
391 |
391 |
150.40 |
|
|
|
5 |
E |
3533 |
3533 |
62.33 |
|
|
|
5 |
E |
3533 |
3533 |
62.33 |
|
|
|
6 |
E |
1777 |
1777 |
13.97 |
|
|
|
6 |
E |
1777 |
1777 |
13.97 |
|
|
|
7 |
E |
1599 |
1599 |
138.41 |
|
|
|
7 |
E |
1599 |
1599 |
138.41 |
|
|
|
8 |
E |
365 |
365 |
3.27 |
|
|
|
8 |
E |
365 |
365 |
3.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10646.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10646.0 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 MP3=FULL/3-21G
Point Group is C3v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
-1.785 |
Cl2 |
0.000 |
0.000 |
1.143 |
H3 |
0.000 |
0.973 |
-2.109 |
H4 |
0.843 |
-0.487 |
-2.109 |
H5 |
-0.843 |
-0.487 |
-2.109 |
H6 |
0.000 |
0.000 |
-0.613 |
Atom - Atom Distances (Å)
|
N1 |
Cl2 |
H3 |
H4 |
H5 |
H6 |
N1 | | 2.9284 | 1.0257 | 1.0257 | 1.0257 | 1.1718 |
Cl2 | 2.9284 | | 3.3948 | 3.3948 | 3.3948 | 1.7566 | H3 | 1.0257 | 3.3948 | | 1.6857 | 1.6857 | 1.7844 | H4 | 1.0257 | 3.3948 | 1.6857 | | 1.6857 | 1.7844 | H5 | 1.0257 | 3.3948 | 1.6857 | 1.6857 | | 1.7844 | H6 | 1.1718 | 1.7566 | 1.7844 | 1.7844 | 1.7844 | |
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