Vibrational Frequencies calculated at MP2/LANL2DZ
| 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' |
3319 |
3197 |
0.43 |
|
|
|
| 2 |
A' |
3193 |
3075 |
1.76 |
|
|
|
| 3 |
A' |
1654 |
1593 |
123.45 |
|
|
|
| 4 |
A' |
1447 |
1393 |
2.05 |
|
|
|
| 5 |
A' |
1161 |
1118 |
145.90 |
|
|
|
| 6 |
A' |
899 |
866 |
63.17 |
|
|
|
| 7 |
A' |
628 |
605 |
34.13 |
|
|
|
| 8 |
A' |
394 |
380 |
1.98 |
|
|
|
| 9 |
A' |
343 |
331 |
1.33 |
|
|
|
| 10 |
A" |
872 |
840 |
93.07 |
|
|
|
| 11 |
A" |
721 |
695 |
0.33 |
|
|
|
| 12 |
A" |
473 |
455 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7552.1 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 7273.4 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.