Vibrational Frequencies calculated at MP2/TZVP
| 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 |
3205 |
3038 |
24.67 |
173.39 |
0.13 |
0.24 |
| 2 |
A1 |
1822 |
1727 |
340.77 |
5.95 |
0.08 |
0.14 |
| 3 |
A1 |
1410 |
1337 |
1.17 |
12.16 |
0.60 |
0.75 |
| 4 |
A1 |
865 |
820 |
4.16 |
29.40 |
0.26 |
0.41 |
| 5 |
B1 |
651 |
617 |
102.95 |
1.96 |
0.75 |
0.86 |
| 6 |
B1 |
378 |
358 |
3.59 |
0.06 |
0.75 |
0.86 |
| 7 |
B2 |
3303 |
3131 |
3.67 |
89.19 |
0.75 |
0.86 |
| 8 |
B2 |
942 |
893 |
0.18 |
0.19 |
0.75 |
0.86 |
| 9 |
B2 |
351 |
333 |
3.35 |
0.15 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6464.0 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 6127.2 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.