Vibrational Frequencies calculated at MP2=FULL/TZVP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3218 |
3066 |
0.67 |
75.58 |
0.24 |
0.39 |
2 |
A' |
1354 |
1290 |
21.44 |
4.68 |
0.75 |
0.86 |
3 |
A' |
1106 |
1053 |
196.84 |
1.63 |
0.74 |
0.85 |
4 |
A' |
638 |
607 |
24.14 |
8.83 |
0.14 |
0.24 |
5 |
A' |
367 |
350 |
0.37 |
4.21 |
0.25 |
0.40 |
6 |
A' |
174 |
166 |
0.00 |
4.25 |
0.53 |
0.69 |
7 |
A" |
1234 |
1176 |
99.36 |
2.17 |
0.75 |
0.86 |
8 |
A" |
733 |
698 |
185.97 |
6.44 |
0.75 |
0.86 |
9 |
A" |
306 |
291 |
0.04 |
2.83 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4564.2 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 4348.3 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.