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 |
3146 |
3037 |
46.76 |
97.41 |
0.11 |
0.19 |
2 |
A1 |
1533 |
1480 |
0.52 |
7.03 |
0.72 |
0.84 |
3 |
A1 |
992 |
957 |
84.26 |
8.74 |
0.14 |
0.24 |
4 |
A1 |
452 |
436 |
9.07 |
3.08 |
0.66 |
0.80 |
5 |
A2 |
1211 |
1169 |
0.00 |
13.28 |
0.75 |
0.86 |
6 |
B1 |
3264 |
3150 |
28.44 |
32.54 |
0.75 |
0.86 |
7 |
B1 |
1126 |
1087 |
17.61 |
4.49 |
0.75 |
0.86 |
8 |
B2 |
1442 |
1392 |
19.28 |
3.55 |
0.75 |
0.86 |
9 |
B2 |
990 |
956 |
208.82 |
5.94 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7077.6 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 6832.0 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.