Vibrational Frequencies calculated at MP3=FULL/cc-pVTZ
| 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' |
3946 |
3680 |
167.09 |
|
|
|
| 2 |
A' |
3226 |
3009 |
8.58 |
|
|
|
| 3 |
A' |
1833 |
1709 |
386.87 |
|
|
|
| 4 |
A' |
1395 |
1301 |
2.74 |
|
|
|
| 5 |
A' |
1017 |
948 |
171.81 |
|
|
|
| 6 |
A' |
963 |
898 |
13.84 |
|
|
|
| 7 |
A' |
679 |
633 |
77.92 |
|
|
|
| 8 |
A' |
361 |
337 |
15.68 |
|
|
|
| 9 |
A" |
3290 |
3069 |
0.35 |
|
|
|
| 10 |
A" |
801 |
747 |
41.07 |
|
|
|
| 11 |
A" |
614 |
573 |
84.35 |
|
|
|
| 12 |
A" |
324 |
302 |
1.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9224.5 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 8602.8 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.