Vibrational Frequencies calculated at MP2/Def2TZVPP
| 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' |
3854 |
3667 |
100.42 |
|
|
|
| 2 |
A' |
3301 |
3141 |
1.69 |
|
|
|
| 3 |
A' |
3159 |
3006 |
3.35 |
|
|
|
| 4 |
A' |
1677 |
1596 |
4.77 |
|
|
|
| 5 |
A' |
1464 |
1393 |
11.54 |
|
|
|
| 6 |
A' |
1349 |
1284 |
77.85 |
|
|
|
| 7 |
A' |
1184 |
1127 |
8.82 |
|
|
|
| 8 |
A' |
932 |
887 |
106.65 |
|
|
|
| 9 |
A' |
533 |
507 |
6.45 |
|
|
|
| 10 |
A" |
970 |
923 |
35.78 |
|
|
|
| 11 |
A" |
805 |
766 |
6.44 |
|
|
|
| 12 |
A" |
416 |
396 |
129.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9822.3 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 9345.9 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.