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' |
3313 |
3111 |
1.45 |
89.19 |
0.23 |
0.38 |
| 2 |
A' |
657 |
617 |
13.95 |
2.93 |
0.35 |
0.52 |
| 3 |
A' |
508 |
477 |
15.58 |
9.46 |
0.03 |
0.07 |
| 4 |
A' |
191 |
179 |
0.05 |
2.76 |
0.53 |
0.70 |
| 5 |
A" |
1245 |
1169 |
66.76 |
1.37 |
0.75 |
0.86 |
| 6 |
A" |
786 |
738 |
130.85 |
1.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3349.3 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 3145.7 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.