Vibrational Frequencies calculated at MP2/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' |
3855 |
3672 |
45.49 |
52.35 |
0.31 |
0.48 |
2 |
A' |
3467 |
3302 |
1.54 |
100.42 |
0.12 |
0.21 |
3 |
A' |
1674 |
1594 |
13.60 |
8.63 |
0.57 |
0.73 |
4 |
A' |
1424 |
1356 |
21.85 |
3.76 |
0.74 |
0.85 |
5 |
A' |
1184 |
1128 |
128.61 |
1.51 |
0.72 |
0.84 |
6 |
A' |
948 |
903 |
8.69 |
10.61 |
0.17 |
0.29 |
7 |
A" |
3561 |
3392 |
0.02 |
58.93 |
0.75 |
0.86 |
8 |
A" |
1345 |
1281 |
0.06 |
6.99 |
0.75 |
0.86 |
9 |
A" |
378 |
360 |
178.07 |
4.34 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8917.1 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 8493.5 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.