Vibrational Frequencies calculated at MP2=FULL/cc-pVDZ
| 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' |
2999 |
2851 |
48.55 |
|
|
|
| 2 |
A' |
1802 |
1712 |
224.06 |
|
|
|
| 3 |
A' |
1369 |
1301 |
10.97 |
|
|
|
| 4 |
A' |
1059 |
1007 |
72.06 |
|
|
|
| 5 |
A' |
502 |
477 |
38.27 |
|
|
|
| 6 |
A" |
1017 |
966 |
0.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4373.7 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 4156.8 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.