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' |
3281 |
3160 |
1.73 |
|
|
|
| 2 |
A' |
3236 |
3116 |
12.67 |
|
|
|
| 3 |
A' |
3121 |
3006 |
4.00 |
|
|
|
| 4 |
A' |
1645 |
1584 |
5.97 |
|
|
|
| 5 |
A' |
1451 |
1398 |
8.00 |
|
|
|
| 6 |
A' |
1127 |
1085 |
8.41 |
|
|
|
| 7 |
A' |
755 |
728 |
21.01 |
|
|
|
| 8 |
A" |
1054 |
1015 |
130.58 |
|
|
|
| 9 |
A" |
971 |
935 |
9.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8320.6 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 8013.6 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.