Vibrational Frequencies calculated at MP2/aug-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' |
3871 |
3712 |
81.86 |
84.89 |
0.16 |
0.27 |
2 |
A' |
2304 |
2209 |
102.59 |
118.44 |
0.20 |
0.33 |
3 |
A' |
2260 |
2168 |
87.40 |
254.48 |
0.04 |
0.08 |
4 |
A' |
998 |
957 |
182.92 |
3.71 |
0.73 |
0.85 |
5 |
A' |
982 |
942 |
113.25 |
3.51 |
0.75 |
0.86 |
6 |
A' |
933 |
895 |
69.63 |
4.17 |
0.62 |
0.76 |
7 |
A' |
813 |
780 |
126.34 |
11.54 |
0.15 |
0.27 |
8 |
A' |
686 |
658 |
57.86 |
2.72 |
0.64 |
0.78 |
9 |
A" |
2259 |
2167 |
162.05 |
61.57 |
0.75 |
0.86 |
10 |
A" |
965 |
926 |
79.03 |
6.52 |
0.75 |
0.86 |
11 |
A" |
717 |
687 |
60.34 |
4.37 |
0.75 |
0.86 |
12 |
A" |
200 |
191 |
93.04 |
0.62 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8493.5 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 8145.3 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.