Vibrational Frequencies calculated at MP2=FULL/6-311G**
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' |
3518 |
3337 |
3.11 |
174.14 |
0.32 |
0.48 |
2 |
A' |
3113 |
2953 |
30.26 |
113.57 |
0.38 |
0.55 |
3 |
A' |
2798 |
2654 |
1.02 |
107.95 |
0.31 |
0.48 |
4 |
A' |
1640 |
1556 |
114.87 |
8.13 |
0.25 |
0.40 |
5 |
A' |
1405 |
1333 |
18.21 |
7.81 |
0.11 |
0.19 |
6 |
A' |
1221 |
1159 |
25.11 |
13.63 |
0.61 |
0.76 |
7 |
A' |
954 |
905 |
54.65 |
4.05 |
0.59 |
0.74 |
8 |
A' |
743 |
704 |
70.67 |
2.55 |
0.19 |
0.33 |
9 |
A' |
438 |
416 |
19.42 |
2.46 |
0.47 |
0.64 |
10 |
A" |
1068 |
1013 |
2.29 |
0.60 |
0.75 |
0.86 |
11 |
A" |
744 |
706 |
77.49 |
2.94 |
0.75 |
0.86 |
12 |
A" |
378 |
359 |
41.75 |
4.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9010.3 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 8547.2 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.