Vibrational Frequencies calculated at MP2=FULL/cc-pVDZ
| 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' |
3636 |
3455 |
29.03 |
84.52 |
0.67 |
0.80 |
| 2 |
A' |
3476 |
3304 |
0.41 |
195.07 |
0.22 |
0.36 |
| 3 |
A' |
2983 |
2835 |
131.30 |
154.13 |
0.42 |
0.59 |
| 4 |
A' |
1683 |
1599 |
14.73 |
10.56 |
0.57 |
0.73 |
| 5 |
A' |
1467 |
1394 |
8.05 |
17.86 |
0.30 |
0.46 |
| 6 |
A' |
1404 |
1334 |
17.89 |
5.65 |
0.55 |
0.71 |
| 7 |
A' |
1069 |
1016 |
18.72 |
5.23 |
0.54 |
0.70 |
| 8 |
A" |
1188 |
1129 |
11.64 |
1.13 |
0.75 |
0.86 |
| 9 |
A" |
795 |
756 |
158.01 |
0.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8849.2 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 8410.3 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.