Vibrational Frequencies calculated at B2PLYP=FULL/aug-cc-pVTZ
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 |
3042 |
2919 |
0.00 |
72822.68 |
0.00 |
0.00 |
2 |
E |
1608 |
1543 |
0.00 |
6242.53 |
0.75 |
0.86 |
2 |
E |
1608 |
1543 |
0.00 |
6242.53 |
0.75 |
0.86 |
3 |
T2 |
3026 |
2903 |
775.37 |
10882.21 |
0.75 |
0.86 |
3 |
T2 |
3026 |
2903 |
775.37 |
10882.21 |
0.75 |
0.86 |
3 |
T2 |
3026 |
2903 |
775.37 |
10882.21 |
0.75 |
0.86 |
4 |
T2 |
1324 |
1270 |
148.76 |
2531.33 |
0.75 |
0.86 |
4 |
T2 |
1324 |
1270 |
148.76 |
2531.33 |
0.75 |
0.86 |
4 |
T2 |
1324 |
1270 |
148.76 |
2531.33 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9652.5 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 9260.6 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.