Vibrational Frequencies calculated at MP3=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' |
3211 |
3019 |
2.68 |
|
|
|
| 2 |
A' |
3128 |
2942 |
12.44 |
|
|
|
| 3 |
A' |
2001 |
1881 |
298.57 |
|
|
|
| 4 |
A' |
1524 |
1433 |
0.22 |
|
|
|
| 5 |
A' |
1244 |
1170 |
15.38 |
|
|
|
| 6 |
A' |
896 |
842 |
443.78 |
|
|
|
| 7 |
A' |
734 |
690 |
75.53 |
|
|
|
| 8 |
A' |
481 |
452 |
39.68 |
|
|
|
| 9 |
A" |
3331 |
3132 |
1.95 |
|
|
|
| 10 |
A" |
1159 |
1090 |
8.79 |
|
|
|
| 11 |
A" |
981 |
922 |
10.53 |
|
|
|
| 12 |
A" |
341 |
320 |
2.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9514.9 cm
-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 8946.9 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.