Vibrational Frequencies calculated at MP2/cc-pVDZ
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' |
3895 |
3710 |
85.90 |
76.66 |
0.26 |
0.42 |
2 |
A' |
2315 |
2205 |
108.81 |
111.22 |
0.25 |
0.40 |
3 |
A' |
2268 |
2160 |
95.88 |
184.34 |
0.08 |
0.15 |
4 |
A' |
1036 |
987 |
235.23 |
12.54 |
0.74 |
0.85 |
5 |
A' |
992 |
945 |
114.21 |
17.29 |
0.75 |
0.86 |
6 |
A' |
932 |
888 |
69.64 |
10.41 |
0.75 |
0.86 |
7 |
A' |
841 |
801 |
107.56 |
9.03 |
0.22 |
0.36 |
8 |
A' |
701 |
668 |
74.00 |
6.90 |
0.72 |
0.83 |
9 |
A" |
2263 |
2155 |
185.51 |
69.05 |
0.75 |
0.86 |
10 |
A" |
967 |
921 |
94.21 |
21.17 |
0.75 |
0.86 |
11 |
A" |
732 |
698 |
81.15 |
13.48 |
0.75 |
0.86 |
12 |
A" |
233 |
222 |
105.87 |
2.64 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8587.6 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 8179.7 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.