Vibrational Frequencies calculated at MP2/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' |
3638 |
3448 |
28.73 |
78.08 |
0.67 |
0.80 |
| 2 |
A' |
3484 |
3302 |
0.08 |
220.43 |
0.22 |
0.37 |
| 3 |
A' |
3011 |
2854 |
108.14 |
153.97 |
0.48 |
0.65 |
| 4 |
A' |
1718 |
1629 |
17.58 |
12.38 |
0.55 |
0.71 |
| 5 |
A' |
1463 |
1387 |
14.92 |
16.94 |
0.32 |
0.48 |
| 6 |
A' |
1432 |
1357 |
22.52 |
2.74 |
0.49 |
0.66 |
| 7 |
A' |
1090 |
1034 |
17.43 |
5.78 |
0.56 |
0.72 |
| 8 |
A" |
1195 |
1132 |
9.53 |
1.85 |
0.75 |
0.86 |
| 9 |
A" |
840 |
797 |
180.86 |
0.08 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8935.0 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 8469.5 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.