Vibrational Frequencies calculated at B2PLYP=FULL/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 |
A1 |
2324 |
2217 |
54.58 |
181.11 |
0.10 |
0.19 |
2 |
A1 |
982 |
937 |
139.16 |
12.91 |
0.70 |
0.82 |
3 |
A1 |
841 |
803 |
83.22 |
5.14 |
0.15 |
0.27 |
4 |
A1 |
303 |
289 |
20.29 |
1.16 |
0.73 |
0.84 |
5 |
A2 |
723 |
690 |
0.00 |
17.56 |
0.75 |
0.86 |
6 |
B1 |
2340 |
2233 |
144.30 |
40.17 |
0.75 |
0.86 |
7 |
B1 |
708 |
675 |
145.30 |
5.59 |
0.75 |
0.86 |
8 |
B2 |
964 |
919 |
342.88 |
2.76 |
0.75 |
0.86 |
9 |
B2 |
888 |
847 |
7.48 |
9.33 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5035.8 cm
-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 4805.1 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.