Vibrational Frequencies calculated at MP2/CEP-121G
| 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' |
3131 |
3056 |
16.36 |
|
|
|
| 2 |
A' |
3003 |
2931 |
36.28 |
|
|
|
| 3 |
A' |
2320 |
2264 |
94.92 |
|
|
|
| 4 |
A' |
1488 |
1452 |
7.22 |
|
|
|
| 5 |
A' |
1388 |
1355 |
12.46 |
|
|
|
| 6 |
A' |
1026 |
1001 |
32.80 |
|
|
|
| 7 |
A' |
706 |
689 |
2.68 |
|
|
|
| 8 |
A' |
567 |
553 |
0.20 |
|
|
|
| 9 |
A" |
3134 |
3059 |
21.16 |
|
|
|
| 10 |
A" |
1477 |
1442 |
8.50 |
|
|
|
| 11 |
A" |
950 |
927 |
14.48 |
|
|
|
| 12 |
A" |
198 |
193 |
7.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9694.3 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 9461.6 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.