Vibrational Frequencies calculated at MP2/aug-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' |
3474 |
3311 |
1.61 |
|
|
|
| 2 |
A' |
3195 |
3045 |
20.25 |
|
|
|
| 3 |
A' |
3088 |
2943 |
37.37 |
|
|
|
| 4 |
A' |
1669 |
1590 |
11.70 |
|
|
|
| 5 |
A' |
1487 |
1417 |
5.53 |
|
|
|
| 6 |
A' |
1366 |
1302 |
35.77 |
|
|
|
| 7 |
A' |
1069 |
1019 |
36.27 |
|
|
|
| 8 |
A" |
1162 |
1108 |
43.00 |
|
|
|
| 9 |
A" |
1091 |
1040 |
14.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8800.5 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 8386.0 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.