Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
A' |
1844 |
1844 |
57.44 |
19.11 |
0.31 |
0.48 |
2 |
A' |
1337 |
1337 |
193.04 |
0.04 |
0.24 |
0.39 |
3 |
A' |
1217 |
1217 |
225.81 |
0.41 |
0.26 |
0.41 |
4 |
A' |
1065 |
1065 |
249.90 |
3.97 |
0.16 |
0.27 |
5 |
A' |
700 |
700 |
3.88 |
8.56 |
0.10 |
0.19 |
6 |
A' |
522 |
522 |
1.23 |
1.83 |
0.73 |
0.84 |
7 |
A' |
463 |
463 |
0.39 |
3.30 |
0.36 |
0.53 |
8 |
A' |
345 |
345 |
1.67 |
2.66 |
0.65 |
0.79 |
9 |
A' |
192 |
192 |
3.06 |
0.64 |
0.62 |
0.77 |
10 |
A" |
557 |
557 |
2.65 |
9.95 |
0.75 |
0.86 |
11 |
A" |
372 |
372 |
1.04 |
0.41 |
0.75 |
0.86 |
12 |
A" |
170 |
170 |
0.08 |
0.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4391.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4391.6 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.