Vibrational Frequencies calculated at MP2/LANL2DZ
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' |
3835 |
3693 |
65.69 |
105.21 |
0.30 |
0.46 |
2 |
A' |
2302 |
2217 |
92.39 |
108.03 |
0.31 |
0.47 |
3 |
A' |
2240 |
2158 |
90.19 |
201.11 |
0.07 |
0.13 |
4 |
A' |
1025 |
987 |
212.86 |
33.56 |
0.74 |
0.85 |
5 |
A' |
1001 |
965 |
156.32 |
26.83 |
0.75 |
0.86 |
6 |
A' |
920 |
886 |
70.90 |
13.55 |
0.74 |
0.85 |
7 |
A' |
742 |
715 |
98.59 |
19.03 |
0.35 |
0.52 |
8 |
A' |
693 |
668 |
161.75 |
7.26 |
0.55 |
0.71 |
9 |
A" |
2241 |
2158 |
165.61 |
75.13 |
0.75 |
0.86 |
10 |
A" |
985 |
949 |
87.81 |
40.90 |
0.75 |
0.86 |
11 |
A" |
719 |
693 |
90.51 |
20.32 |
0.75 |
0.86 |
12 |
A" |
238 |
229 |
231.84 |
4.82 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8470.6 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 8158.1 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.