Vibrational Frequencies calculated at MP2=FULL/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' |
3272 |
3110 |
5.18 |
83.25 |
0.59 |
0.74 |
2 |
A' |
3137 |
2982 |
11.73 |
96.95 |
0.12 |
0.22 |
3 |
A' |
2170 |
2063 |
3.98 |
99.87 |
0.28 |
0.44 |
4 |
A' |
1674 |
1591 |
10.64 |
18.07 |
0.21 |
0.35 |
5 |
A' |
1497 |
1422 |
8.64 |
23.32 |
0.42 |
0.59 |
6 |
A' |
1228 |
1167 |
8.72 |
2.95 |
0.73 |
0.84 |
7 |
A' |
942 |
895 |
5.22 |
1.05 |
0.02 |
0.03 |
8 |
A' |
608 |
578 |
2.12 |
1.31 |
0.28 |
0.44 |
9 |
A' |
244 |
232 |
5.03 |
6.73 |
0.55 |
0.71 |
10 |
A" |
1083 |
1029 |
19.04 |
0.07 |
0.75 |
0.86 |
11 |
A" |
778 |
740 |
0.41 |
5.59 |
0.75 |
0.86 |
12 |
A" |
356 |
338 |
7.09 |
0.38 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8494.5 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 8073.1 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.