Vibrational Frequencies calculated at MP2/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' |
3883 |
3686 |
35.62 |
|
|
|
| 2 |
A' |
3183 |
3022 |
23.87 |
|
|
|
| 3 |
A' |
3053 |
2899 |
52.87 |
|
|
|
| 4 |
A' |
1537 |
1459 |
3.68 |
|
|
|
| 5 |
A' |
1497 |
1421 |
4.22 |
|
|
|
| 6 |
A' |
1387 |
1317 |
23.20 |
|
|
|
| 7 |
A' |
1104 |
1048 |
4.91 |
|
|
|
| 8 |
A' |
1069 |
1015 |
109.21 |
|
|
|
| 9 |
A" |
3121 |
2963 |
51.46 |
|
|
|
| 10 |
A" |
1522 |
1445 |
2.04 |
|
|
|
| 11 |
A" |
1188 |
1128 |
0.72 |
|
|
|
| 12 |
A" |
309 |
293 |
108.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11425.4 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 10848.4 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.