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' |
3757 |
3579 |
92.24 |
43.94 |
0.24 |
0.39 |
2 |
A' |
1862 |
1774 |
255.40 |
12.55 |
0.75 |
0.86 |
3 |
A' |
1344 |
1280 |
114.84 |
7.91 |
0.61 |
0.76 |
4 |
A' |
1311 |
1249 |
208.31 |
21.56 |
0.27 |
0.43 |
5 |
A' |
896 |
853 |
223.03 |
8.83 |
0.08 |
0.15 |
6 |
A' |
660 |
628 |
22.82 |
9.16 |
0.51 |
0.68 |
7 |
A' |
587 |
560 |
8.89 |
4.10 |
0.67 |
0.80 |
8 |
A" |
735 |
700 |
4.33 |
0.15 |
0.75 |
0.86 |
9 |
A" |
437 |
417 |
136.76 |
1.58 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5794.2 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 5520.1 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.