Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVTZ
| 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' |
3498 |
3328 |
1.66 |
|
|
|
| 2 |
A' |
3193 |
3038 |
18.90 |
|
|
|
| 3 |
A' |
3106 |
2955 |
38.57 |
|
|
|
| 4 |
A' |
1684 |
1602 |
12.63 |
|
|
|
| 5 |
A' |
1496 |
1424 |
5.47 |
|
|
|
| 6 |
A' |
1370 |
1304 |
36.98 |
|
|
|
| 7 |
A' |
1069 |
1017 |
36.29 |
|
|
|
| 8 |
A" |
1166 |
1109 |
42.74 |
|
|
|
| 9 |
A" |
1094 |
1041 |
14.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8838.5 cm
-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 8408.9 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.