Vibrational Frequencies calculated at MP2=FULL/Sadlej_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 |
3102 |
3102 |
37.23 |
119.06 |
0.06 |
0.12 |
2 |
A1 |
1526 |
1526 |
0.53 |
3.38 |
0.73 |
0.84 |
3 |
A1 |
1116 |
1116 |
98.86 |
7.11 |
0.11 |
0.20 |
4 |
A1 |
528 |
528 |
4.96 |
1.19 |
0.57 |
0.72 |
5 |
A2 |
1272 |
1272 |
0.00 |
4.55 |
0.75 |
0.86 |
6 |
B1 |
3195 |
3195 |
23.11 |
40.78 |
0.75 |
0.86 |
7 |
B1 |
1179 |
1179 |
17.08 |
0.64 |
0.75 |
0.86 |
8 |
B2 |
1445 |
1445 |
13.60 |
0.73 |
0.75 |
0.86 |
9 |
B2 |
1098 |
1098 |
256.27 |
2.62 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7229.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7229.8 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.