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' |
3453 |
3282 |
22.36 |
65.27 |
0.23 |
0.37 |
2 |
A' |
1042 |
990 |
39.33 |
4.77 |
0.75 |
0.86 |
3 |
A' |
630 |
599 |
0.42 |
13.17 |
0.06 |
0.11 |
4 |
A' |
293 |
278 |
0.06 |
7.48 |
0.47 |
0.64 |
5 |
A" |
1320 |
1254 |
0.89 |
2.71 |
0.75 |
0.86 |
6 |
A" |
705 |
670 |
42.63 |
7.29 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3721.3 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 3536.8 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.