Vibrational Frequencies calculated at MP2_cp_opt/6-31G*
| 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' |
3872 |
3652 |
61.34 |
|
|
|
| 2 |
A' |
3658 |
3449 |
5.14 |
|
|
|
| 3 |
A' |
3633 |
3426 |
358.25 |
|
|
|
| 4 |
A' |
3504 |
3305 |
3.35 |
|
|
|
| 5 |
A' |
1787 |
1685 |
72.80 |
|
|
|
| 6 |
A' |
1752 |
1652 |
31.33 |
|
|
|
| 7 |
A' |
1212 |
1143 |
203.89 |
|
|
|
| 8 |
A' |
454 |
428 |
118.98 |
|
|
|
| 9 |
A' |
205 |
193 |
44.82 |
|
|
|
| 10 |
A' |
167 |
158 |
30.63 |
|
|
|
| 11 |
A" |
3656 |
3448 |
5.74 |
|
|
|
| 12 |
A" |
1749 |
1649 |
23.03 |
|
|
|
| 13 |
A" |
718 |
677 |
207.45 |
|
|
|
| 14 |
A" |
194 |
183 |
59.38 |
|
|
|
| 15 |
A" |
9 |
9 |
77.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13285.4 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 12528.1 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.