Vibrational Frequencies calculated at MP2=FULL/3-21G*
| 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' |
3500 |
3318 |
20.78 |
|
|
|
| 2 |
A' |
3283 |
3112 |
6.82 |
|
|
|
| 3 |
A' |
3169 |
3005 |
1.38 |
|
|
|
| 4 |
A' |
1605 |
1521 |
4.44 |
|
|
|
| 5 |
A' |
1483 |
1406 |
4.20 |
|
|
|
| 6 |
A' |
1309 |
1241 |
72.82 |
|
|
|
| 7 |
A' |
1195 |
1133 |
7.93 |
|
|
|
| 8 |
A' |
849 |
805 |
47.47 |
|
|
|
| 9 |
A' |
496 |
470 |
10.58 |
|
|
|
| 10 |
A" |
1010 |
957 |
51.13 |
|
|
|
| 11 |
A" |
800 |
758 |
0.74 |
|
|
|
| 12 |
A" |
353 |
335 |
166.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9525.5 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 9030.1 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.