Vibrational Frequencies calculated at MP2/aug-cc-pVTZ
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' |
3476 |
3313 |
5.59 |
113.43 |
0.05 |
0.10 |
2 |
A' |
1601 |
1526 |
19.75 |
2.94 |
0.56 |
0.72 |
3 |
A' |
1074 |
1023 |
58.05 |
1.96 |
0.07 |
0.13 |
4 |
A' |
728 |
693 |
2.90 |
16.37 |
0.17 |
0.28 |
5 |
A" |
3581 |
3412 |
21.74 |
38.07 |
0.75 |
0.86 |
6 |
A" |
1203 |
1146 |
0.17 |
0.91 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5831.3 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 5556.6 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.