Vibrational Frequencies calculated at MP2/SDD
| 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' |
3148 |
3039 |
31.96 |
|
|
|
| 2 |
A' |
1496 |
1444 |
2.19 |
|
|
|
| 3 |
A' |
1378 |
1330 |
40.94 |
|
|
|
| 4 |
A' |
961 |
928 |
140.43 |
|
|
|
| 5 |
A' |
685 |
661 |
70.43 |
|
|
|
| 6 |
A' |
338 |
326 |
2.80 |
|
|
|
| 7 |
A" |
3265 |
3151 |
15.72 |
|
|
|
| 8 |
A" |
1201 |
1160 |
2.60 |
|
|
|
| 9 |
A" |
987 |
953 |
0.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6729.6 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 6496.1 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.