Vibrational Frequencies calculated at MP2/cc-pVDZ
| 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' |
3748 |
3570 |
91.56 |
43.03 |
0.30 |
0.46 |
| 2 |
A' |
1910 |
1820 |
200.52 |
9.42 |
0.75 |
0.86 |
| 3 |
A' |
1358 |
1294 |
307.63 |
12.55 |
0.22 |
0.37 |
| 4 |
A' |
1352 |
1288 |
10.11 |
7.92 |
0.61 |
0.76 |
| 5 |
A' |
908 |
865 |
200.88 |
7.30 |
0.11 |
0.20 |
| 6 |
A' |
667 |
635 |
9.45 |
6.66 |
0.54 |
0.70 |
| 7 |
A' |
589 |
561 |
10.23 |
3.51 |
0.71 |
0.83 |
| 8 |
A" |
774 |
737 |
11.00 |
0.11 |
0.75 |
0.86 |
| 9 |
A" |
492 |
469 |
124.78 |
3.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5899.4 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 5619.2 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.