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 |
3204 |
3037 |
2.22 |
75.15 |
0.28 |
0.44 |
2 |
A |
1363 |
1292 |
12.44 |
7.61 |
0.75 |
0.86 |
3 |
A |
1263 |
1197 |
102.99 |
6.40 |
0.52 |
0.68 |
4 |
A |
1086 |
1030 |
103.17 |
3.16 |
0.67 |
0.80 |
5 |
A |
725 |
688 |
190.89 |
5.74 |
0.74 |
0.85 |
6 |
A |
597 |
566 |
47.67 |
15.29 |
0.18 |
0.30 |
7 |
A |
390 |
369 |
1.14 |
4.57 |
0.31 |
0.47 |
8 |
A |
258 |
245 |
0.21 |
4.47 |
0.44 |
0.61 |
9 |
A |
195 |
184 |
0.05 |
5.69 |
0.48 |
0.65 |
Unscaled Zero Point Vibrational Energy (zpe) 4539.9 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 4303.9 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.