Vibrational Frequencies calculated at B2PLYP=FULL/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 |
Ag |
3175 |
3175 |
0.00 |
|
|
|
2 |
Ag |
1433 |
1433 |
0.00 |
|
|
|
3 |
Ag |
1350 |
1350 |
0.00 |
|
|
|
4 |
Ag |
1148 |
1148 |
0.00 |
|
|
|
5 |
Ag |
1107 |
1107 |
0.00 |
|
|
|
6 |
Ag |
838 |
838 |
0.00 |
|
|
|
7 |
Ag |
522 |
522 |
0.00 |
|
|
|
8 |
Ag |
375 |
375 |
0.00 |
|
|
|
9 |
Ag |
273 |
273 |
0.00 |
|
|
|
10 |
Au |
3185 |
3185 |
14.61 |
|
|
|
11 |
Au |
1353 |
1353 |
31.15 |
|
|
|
12 |
Au |
1266 |
1266 |
41.37 |
|
|
|
13 |
Au |
1153 |
1153 |
238.47 |
|
|
|
14 |
Au |
780 |
780 |
225.00 |
|
|
|
15 |
Au |
401 |
401 |
2.86 |
|
|
|
16 |
Au |
372 |
372 |
30.26 |
|
|
|
17 |
Au |
174 |
174 |
1.48 |
|
|
|
18 |
Au |
78 |
78 |
0.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9490.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9490.8 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 B2PLYP=FULL/6-31G**
Point Group is Ci
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-0.762 |
C2 |
0.000 |
0.000 |
0.762 |
H3 |
1.014 |
0.000 |
-1.156 |
H4 |
-1.014 |
0.000 |
1.156 |
F5 |
-0.676 |
-1.097 |
-1.201 |
F6 |
0.676 |
1.097 |
1.201 |
Cl7 |
-0.819 |
1.471 |
-1.353 |
Cl8 |
0.819 |
-1.471 |
1.353 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
H4 |
F5 |
F6 |
Cl7 |
Cl8 |
C1 | | 1.5240 | 1.0883 | 2.1698 | 1.3612 | 2.3478 | 1.7848 | 2.7038 |
C2 | 1.5240 | | 2.1698 | 1.0883 | 2.3478 | 1.3612 | 2.7038 | 1.7848 | H3 | 1.0883 | 2.1698 | | 3.0761 | 2.0158 | 2.6214 | 2.3590 | 2.9157 | H4 | 2.1698 | 1.0883 | 3.0761 | | 2.6214 | 2.0158 | 2.9157 | 2.3590 | F5 | 1.3612 | 2.3478 | 2.0158 | 2.6214 | | 3.5225 | 2.5766 | 2.9833 | F6 | 2.3478 | 1.3612 | 2.6214 | 2.0158 | 3.5225 | | 2.9833 | 2.5766 | Cl7 | 1.7848 | 2.7038 | 2.3590 | 2.9157 | 2.5766 | 2.9833 | | 4.3209 | Cl8 | 2.7038 | 1.7848 | 2.9157 | 2.3590 | 2.9833 | 2.5766 | 4.3209 | |
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