Vibrational Frequencies calculated at MP2=FULL/cc-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 |
A' |
3629 |
3445 |
27.08 |
113.16 |
0.09 |
0.16 |
2 |
A' |
2301 |
2185 |
79.29 |
201.43 |
0.05 |
0.10 |
3 |
A' |
2256 |
2142 |
183.32 |
125.74 |
0.25 |
0.40 |
4 |
A' |
1603 |
1522 |
35.49 |
2.74 |
0.74 |
0.85 |
5 |
A' |
1025 |
973 |
229.37 |
6.60 |
0.72 |
0.84 |
6 |
A' |
968 |
919 |
107.92 |
10.37 |
0.75 |
0.86 |
7 |
A' |
862 |
819 |
36.22 |
10.40 |
0.24 |
0.39 |
8 |
A' |
726 |
689 |
62.93 |
11.12 |
0.55 |
0.71 |
9 |
A' |
418 |
397 |
183.80 |
1.31 |
0.06 |
0.12 |
10 |
A" |
3725 |
3536 |
29.56 |
52.65 |
0.75 |
0.86 |
11 |
A" |
2306 |
2189 |
153.69 |
64.77 |
0.75 |
0.86 |
12 |
A" |
1027 |
975 |
63.95 |
12.45 |
0.75 |
0.86 |
13 |
A" |
937 |
890 |
63.16 |
2.28 |
0.75 |
0.86 |
14 |
A" |
645 |
613 |
29.38 |
1.59 |
0.75 |
0.86 |
15 |
A" |
215 |
205 |
11.05 |
0.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11321.4 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 10748.6 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.