Vibrational Frequencies calculated at MP2/SDD
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3254 |
3141 |
13.34 |
233.50 |
0.14 |
0.24 |
2 |
A1 |
1794 |
1732 |
1.46 |
19.21 |
0.30 |
0.46 |
3 |
A1 |
1453 |
1403 |
2.28 |
9.61 |
0.72 |
0.84 |
4 |
B1 |
1114 |
1075 |
208.08 |
0.65 |
0.75 |
0.86 |
5 |
B2 |
3347 |
3231 |
33.54 |
172.31 |
0.75 |
0.86 |
6 |
B2 |
1337 |
1291 |
15.46 |
11.68 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6149.3 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 5935.9 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.