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' |
3850 |
3659 |
101.96 |
|
|
|
| 2 |
A' |
3318 |
3153 |
3.25 |
|
|
|
| 3 |
A' |
3171 |
3014 |
3.05 |
|
|
|
| 4 |
A' |
1680 |
1597 |
3.53 |
|
|
|
| 5 |
A' |
1454 |
1382 |
14.84 |
|
|
|
| 6 |
A' |
1353 |
1286 |
75.00 |
|
|
|
| 7 |
A' |
1182 |
1123 |
10.48 |
|
|
|
| 8 |
A' |
943 |
897 |
98.21 |
|
|
|
| 9 |
A' |
530 |
504 |
5.82 |
|
|
|
| 10 |
A" |
956 |
909 |
33.83 |
|
|
|
| 11 |
A" |
807 |
767 |
5.52 |
|
|
|
| 12 |
A" |
419 |
398 |
129.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9831.3 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 9343.7 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.