Vibrational Frequencies calculated at MP2/cc-pVQZ
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 |
3636 |
3448 |
36.75 |
116.89 |
0.07 |
0.14 |
2 |
A1 |
2629 |
2493 |
95.84 |
132.56 |
0.08 |
0.15 |
3 |
A1 |
1648 |
1563 |
77.37 |
2.83 |
0.54 |
0.70 |
4 |
A1 |
1378 |
1307 |
61.03 |
12.28 |
0.04 |
0.08 |
5 |
A1 |
1174 |
1113 |
0.79 |
12.95 |
0.31 |
0.47 |
6 |
A2 |
870 |
825 |
0.00 |
0.82 |
0.75 |
0.86 |
7 |
B1 |
1031 |
978 |
27.63 |
0.12 |
0.75 |
0.86 |
8 |
B1 |
616 |
584 |
179.49 |
0.26 |
0.75 |
0.86 |
9 |
B2 |
3746 |
3553 |
38.66 |
43.69 |
0.75 |
0.86 |
10 |
B2 |
2714 |
2574 |
162.27 |
38.13 |
0.75 |
0.86 |
11 |
B2 |
1147 |
1088 |
34.94 |
0.66 |
0.75 |
0.86 |
12 |
B2 |
744 |
706 |
0.24 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10665.6 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 10115.3 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.