Vibrational Frequencies calculated at MP2=FULL/6-311+G(3df,2p)
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' |
3649 |
3440 |
39.51 |
60.84 |
0.70 |
0.83 |
2 |
A' |
3499 |
3298 |
0.01 |
216.87 |
0.18 |
0.31 |
3 |
A' |
3017 |
2844 |
78.95 |
132.96 |
0.48 |
0.65 |
4 |
A' |
1701 |
1603 |
23.14 |
8.97 |
0.71 |
0.83 |
5 |
A' |
1470 |
1386 |
13.19 |
20.06 |
0.19 |
0.31 |
6 |
A' |
1407 |
1326 |
17.63 |
3.38 |
0.13 |
0.23 |
7 |
A' |
1082 |
1020 |
19.96 |
5.20 |
0.35 |
0.52 |
8 |
A" |
1184 |
1116 |
9.98 |
0.28 |
0.75 |
0.86 |
9 |
A" |
837 |
789 |
150.93 |
0.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8922.5 cm
-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 8411.2 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.