Vibrational Frequencies calculated at MP2/6-31G(2df,p)
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' |
3882 |
3667 |
45.35 |
48.07 |
0.29 |
0.45 |
2 |
A' |
3507 |
3313 |
0.92 |
85.39 |
0.12 |
0.21 |
3 |
A' |
1693 |
1599 |
17.33 |
7.88 |
0.55 |
0.71 |
4 |
A' |
1436 |
1357 |
24.46 |
3.03 |
0.74 |
0.85 |
5 |
A' |
1191 |
1125 |
145.76 |
1.60 |
0.74 |
0.85 |
6 |
A' |
967 |
913 |
9.97 |
9.62 |
0.16 |
0.27 |
7 |
A" |
3605 |
3405 |
1.29 |
47.26 |
0.75 |
0.86 |
8 |
A" |
1356 |
1280 |
0.00 |
6.09 |
0.75 |
0.86 |
9 |
A" |
397 |
375 |
170.15 |
2.86 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9017.1 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 8516.6 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.