Vibrational Frequencies calculated at MP3/TZVP
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' |
3673 |
3435 |
24.39 |
|
|
|
2 |
A' |
3537 |
3308 |
0.01 |
|
|
|
3 |
A' |
2991 |
2797 |
118.88 |
|
|
|
4 |
A' |
1740 |
1628 |
24.71 |
|
|
|
5 |
A' |
1476 |
1380 |
20.45 |
|
|
|
6 |
A' |
1450 |
1356 |
26.34 |
|
|
|
7 |
A' |
1100 |
1029 |
15.57 |
|
|
|
8 |
A" |
1187 |
1110 |
9.06 |
|
|
|
9 |
A" |
825 |
772 |
184.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8989.5 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 8407.0 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.