Vibrational Frequencies calculated at MP2=FULL/3-21G*
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' |
3274 |
3104 |
2.15 |
69.28 |
0.58 |
0.74 |
2 |
A' |
3243 |
3074 |
4.08 |
99.56 |
0.28 |
0.44 |
3 |
A' |
3177 |
3012 |
0.44 |
124.92 |
0.20 |
0.34 |
4 |
A' |
1641 |
1556 |
21.35 |
6.44 |
0.75 |
0.85 |
5 |
A' |
1481 |
1404 |
19.31 |
11.52 |
0.47 |
0.64 |
6 |
A' |
1325 |
1256 |
56.11 |
9.13 |
0.30 |
0.46 |
7 |
A' |
1073 |
1017 |
6.47 |
4.46 |
0.67 |
0.80 |
8 |
A' |
551 |
523 |
10.53 |
7.44 |
0.21 |
0.35 |
9 |
A' |
315 |
299 |
0.13 |
6.89 |
0.41 |
0.58 |
10 |
A" |
1012 |
959 |
52.60 |
0.36 |
0.75 |
0.86 |
11 |
A" |
968 |
918 |
18.38 |
0.04 |
0.75 |
0.86 |
12 |
A" |
568 |
538 |
17.91 |
10.87 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9313.9 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 8829.6 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.