Vibrational Frequencies calculated at MP2=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' |
3256 |
3058 |
12.40 |
|
|
|
2 |
A' |
1390 |
1305 |
84.97 |
|
|
|
3 |
A' |
1115 |
1047 |
239.15 |
|
|
|
4 |
A' |
856 |
804 |
142.09 |
|
|
|
5 |
A' |
588 |
552 |
6.24 |
|
|
|
6 |
A' |
421 |
395 |
1.30 |
|
|
|
7 |
A" |
1388 |
1303 |
19.40 |
|
|
|
8 |
A" |
1131 |
1062 |
253.87 |
|
|
|
9 |
A" |
374 |
351 |
0.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5258.5 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 4938.7 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.