Vibrational Frequencies calculated at MP2/TZVP
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' |
3755 |
3560 |
57.41 |
79.23 |
0.60 |
0.75 |
2 |
A' |
3607 |
3419 |
86.14 |
179.94 |
0.14 |
0.25 |
3 |
A' |
3151 |
2987 |
25.49 |
136.57 |
0.34 |
0.50 |
4 |
A' |
1656 |
1570 |
192.13 |
3.82 |
0.73 |
0.85 |
5 |
A' |
1486 |
1409 |
172.49 |
1.92 |
0.46 |
0.63 |
6 |
A' |
1325 |
1256 |
180.15 |
5.79 |
0.69 |
0.82 |
7 |
A' |
1159 |
1099 |
13.10 |
20.05 |
0.29 |
0.45 |
8 |
A' |
911 |
864 |
4.81 |
35.09 |
0.24 |
0.38 |
9 |
A' |
441 |
418 |
1.03 |
5.71 |
0.67 |
0.80 |
10 |
A" |
928 |
880 |
46.32 |
2.71 |
0.75 |
0.86 |
11 |
A" |
592 |
561 |
0.30 |
0.69 |
0.75 |
0.86 |
12 |
A" |
195i |
185i |
205.33 |
0.30 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9407.6 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 8917.4 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.