Vibrational Frequencies calculated at MP2=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' |
3499 |
3322 |
0.58 |
|
|
|
2 |
A' |
3201 |
3039 |
24.81 |
|
|
|
3 |
A' |
3111 |
2954 |
38.18 |
|
|
|
4 |
A' |
1694 |
1608 |
10.53 |
|
|
|
5 |
A' |
1507 |
1431 |
4.65 |
|
|
|
6 |
A' |
1383 |
1313 |
39.19 |
|
|
|
7 |
A' |
1085 |
1030 |
38.88 |
|
|
|
8 |
A" |
1186 |
1126 |
47.83 |
|
|
|
9 |
A" |
1120 |
1064 |
11.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8893.3 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 8443.3 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.