Vibrational Frequencies calculated at MP2=FULL/daug-cc-pVDZ
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 |
3197 |
3197 |
0.18 |
73.92 |
0.19 |
0.32 |
2 |
A |
1317 |
1317 |
10.04 |
3.28 |
0.49 |
0.66 |
3 |
A |
1238 |
1238 |
62.42 |
1.93 |
0.37 |
0.54 |
4 |
A |
1058 |
1058 |
172.72 |
2.13 |
0.73 |
0.84 |
5 |
A |
801 |
801 |
184.31 |
3.57 |
0.60 |
0.75 |
6 |
A |
678 |
678 |
43.62 |
13.31 |
0.07 |
0.13 |
7 |
A |
428 |
428 |
0.64 |
4.49 |
0.14 |
0.24 |
8 |
A |
320 |
320 |
0.15 |
2.30 |
0.43 |
0.60 |
9 |
A |
232 |
232 |
0.00 |
2.94 |
0.39 |
0.56 |
Unscaled Zero Point Vibrational Energy (zpe) 4633.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4633.9 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.