Vibrational Frequencies calculated at MP3=FULL/6-31+G**
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' |
3284 |
3059 |
0.01 |
|
|
|
2 |
A' |
1358 |
1265 |
19.60 |
|
|
|
3 |
A' |
1124 |
1047 |
174.75 |
|
|
|
4 |
A' |
639 |
595 |
22.43 |
|
|
|
5 |
A' |
365 |
340 |
0.31 |
|
|
|
6 |
A' |
179 |
167 |
0.00 |
|
|
|
7 |
A" |
1259 |
1172 |
91.09 |
|
|
|
8 |
A" |
733 |
683 |
162.97 |
|
|
|
9 |
A" |
306 |
285 |
0.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4623.4 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 4307.1 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.