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 |
A1 |
1316 |
1254 |
625.30 |
|
|
|
| 2 |
A1 |
992 |
945 |
140.01 |
|
|
|
| 3 |
A1 |
707 |
673 |
0.00 |
|
|
|
| 4 |
A1 |
337 |
321 |
51.37 |
|
|
|
| 5 |
A1 |
195 |
186 |
27.42 |
|
|
|
| 6 |
A2 |
112 |
106 |
0.00 |
|
|
|
| 7 |
B1 |
839 |
800 |
19.14 |
|
|
|
| 8 |
B1 |
115 |
109 |
62.88 |
|
|
|
| 9 |
B2 |
1596 |
1520 |
837.56 |
|
|
|
| 10 |
B2 |
739 |
704 |
7.23 |
|
|
|
| 11 |
B2 |
367 |
350 |
100.92 |
|
|
|
| 12 |
B2 |
353 |
336 |
13.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3833.1 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 3651.8 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.