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 |
A1 |
1320 |
1251 |
647.63 |
|
|
|
| 2 |
A1 |
991 |
940 |
129.34 |
|
|
|
| 3 |
A1 |
705 |
669 |
0.10 |
|
|
|
| 4 |
A1 |
342 |
324 |
56.87 |
|
|
|
| 5 |
A1 |
190 |
180 |
27.33 |
|
|
|
| 6 |
A2 |
110 |
104 |
0.00 |
|
|
|
| 7 |
B1 |
836 |
793 |
19.00 |
|
|
|
| 8 |
B1 |
113 |
107 |
62.28 |
|
|
|
| 9 |
B2 |
1597 |
1514 |
802.73 |
|
|
|
| 10 |
B2 |
738 |
700 |
11.96 |
|
|
|
| 11 |
B2 |
368 |
349 |
128.95 |
|
|
|
| 12 |
B2 |
347 |
329 |
1.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3827.7 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 3628.3 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.